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{\listoverride\listid1493830412\listoverridecount0\ls1}}{\info{\title For Journal of Computational Chemistry or Journal of Medicinal Chemistry}{\author Brian Yates}{\operator mal126}{\creatim\yr2004\mo12\dy7\hr11\min38}
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\par \hich\af4\dbch\af4\loch\f4 Optimised Cartesian coordinates for all structures studied}{
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\par {\*\bkmkstart OLE_LINK124}{\*\bkmkstart OLE_LINK125}G3 (MP2 geometry)
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\par CBS-QB3
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\par CPCM/HF/6-31+G(d)
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\par CBS-QB3
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\par CPCM/HF/6-31+G(d)
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\par C 1.109222 0.287921 0.000000
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\par H 2.104889 0.683769 0.000000
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\par CPCM/B3LYP/6-31+G(d,p)
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\par C 1.119267 0.299238 0.000000
\par C 0.639288 -0.990136 0.000000
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\par H -0.010608 2.124476 0.000000
\par H 2.122040 0.706270 0.000000
\par H 1.205491 -1.913730 0.000000
\par N 0.000000 1.102917 0.000000
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\par G3 (MP2 geometry)
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\par CBS-QB3
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\par CPCM/HF/6-31+G(d)
\par C 0.000000 0.000000 1.250409
\par C 0.000000 0.669252 -0.927207
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\par CPCM/B3LYP/6-31+G(d,p)
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\par CBS-QB3
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\par CPCM/B3LYP/6-31+G(d,p)
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\par G3 (MP2 geometry)
\par C 0.000000 0.000000 1.097939
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\par N 0.000000 -1.157372 0.393574
\par H 0.000000 0.000000 2.188248
\par H 0.000000 1.381912 -1.744520
\par H 0.000000 -1.381912 -1.744520
\par N 0.000000 1.157372 0.393574
\par
\par CBS-QB3
\par {\*\bkmkstart OLE_LINK17}{\*\bkmkstart OLE_LINK18}{\*\bkmkstart OLE_LINK23}C 0.000000 0.000000 1.098822
\par C 0.000000 0.695247 -0.899843
\par C 0.000000 -0.695247 -0.899843
\par N 0.000000 -1.149502 0.393034
\par H 0.000000 0.000000 2.186981
\par H 0.000000 1.381522 -1.742131
\par H 0.000000 -1.381522 -1.742131
\par N 0.000000 1.149502 0.393034
\par {\*\bkmkend OLE_LINK17}{\*\bkmkend OLE_LINK18}{\*\bkmkend OLE_LINK23}
\par CPCM/HF/6-31+G(d)
\par C 0.000000 0.000000 1.100211
\par C 0.000000 0.685140 -0.900473
\par C 0.000000 -0.685140 -0.900473
\par N 0.000000 -1.124540 0.392576
\par H 0.000000 0.000000 2.176514
\par H 0.000000 1.364742 -1.734082
\par H 0.000000 -1.364742 -1.734082
\par N 0.000000 1.124540 0.392576
\par
\par CPCM/B3LYP/6-31+G(d,p)
\par C 0.000000 0.000000 1.115575
\par C 0.000000 0.694764 -0.909695
\par C 0.000000 -0.694764 -0.909695
\par N 0.000000 -1.143568 0.394373
\par H 0.000000 0.000000 2.203328
\par H 0.000000 1.382260 -1.750832
\par H 0.000000 -1.382260 -1.750832
\par N 0.000000 1.143568 0.394373
\par
\par }\pard \s22\ql \li0\ri0\sl480\slmult1\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 {\b \page \hich\af4\dbch\af4\loch\f4 Tota\hich\af4\dbch\af4\loch\f4 l energies (Hartree) }{
\par }\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrs\brdrw10
\clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt
\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490
\cellx6758\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\pard \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 level of theory\cell }\pard \s22\qc \li0\ri0\sl480\slmult1
\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\b \hich\af4\dbch\af4\loch\f4 1\cell \hich\af4\dbch\af4\loch\f4 2\cell \hich\af4\dbch\af4\loch\f4 3\cell \hich\af4\dbch\af4\loch\f4 4\cell \hich\af4\dbch\af4\loch\f4 5\cell }\pard\plain
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10
\trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396
\cellx2288\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb
\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\trowd \trgaph108\trleft-108
\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl
\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt
\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\pard
\ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 HF/6-31G(d)\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 -225.196351
\cell \hich\af4\dbch\af4\loch\f4 -224.814429\cell \hich\af4\dbch\af4\loch\f4 -224.773001\cell \hich\af4\dbch\af4\loch\f4 -224.730148\cell \hich\af4\dbch\af4\loch\f4 -224.224699\cell }\pard
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl
\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt
\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh
\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone
\clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone
\clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone
\clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 B3LYP/6-31G(d)\cell
}\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 -226.592173\cell
\hich\af4\dbch\af4\loch\f4 -226.214554\cell \hich\af4\dbch\af4\loch\f4 -226.166693\cell \hich\af4\dbch\af4\loch\f4 -226.134532\cell \hich\af4\dbch\af4\loch\f4 -225.628588\cell }\pard\plain
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10
\trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288
\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268
\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249
\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {
\hich\af4\dbch\af4\loch\f4 B3LYP/CBSB7\cell }\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {
\hich\af4\dbch\af4\loch\f4 -226.653480\cell \hich\af4\dbch\af4\loch\f4 -226.276907\cell \hich\af4\dbch\af4\loch\f4 -226.235176\cell \hich\af4\dbch\af4\loch\f4 -226.20352\hich\af4\dbch\af4\loch\f4 0\cell \hich\af4\dbch\af4\loch\f4 -225.695084\cell
}\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb
\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1
\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 B3LYP/CBSB3\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 -226.670532\cell
\hich\af4\dbch\af4\loch\f4 -226.297451\cell \hich\af4\dbch\af4\loch\f4 -226.255856\cell \hich\af4\dbch\af4\loch\f4 -226.225602\cell \hich\af4\dbch\af4\loch\f4 -225.726891\cell }\pard
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 B3LYP/6-311+G(3df,2p)\cell }\pard
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 -226.672564\cell \hich\af4\dbch\af4\loch\f4 -226.299695\cell \hich\af4\dbch\af4\loch\f4 -226.257898\cell \hich\af4\dbch\af4\loch\f4 -226.227745\cell
\hich\af4\dbch\af4\loch\f4 -225.729144\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh
\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone
\clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone
\clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone
\clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 MP2/CBSB3\cell
}\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 -226.130955\cell
\hich\af4\dbch\af4\loch\f4 -225.763435\cell \hich\af4\dbch\af4\loch\f4 -225.716593\cell \hich\af4\dbch\af4\loch\f4 -225.689570\cell \hich\af4\dbch\af4\loch\f4 -225.200711\cell }\pard\plain
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10
\trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288
\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268
\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249
\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {
\hich\af4\dbch\af4\loch\f4 MP2/GTlarge\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 -2\hich\af4\dbch\af4\loch\f4 26.350432\cell \hich\af4\dbch\af4\loch\f4 -225.982600\cell
\hich\af4\dbch\af4\loch\f4 -225.935548\cell \hich\af4\dbch\af4\loch\f4 -225.908485\cell \hich\af4\dbch\af4\loch\f4 -225.419144\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt
\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone
\clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone
\clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone
\clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1
\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 MP4SDQ/CBSB4\cell }\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 -225.966998\cell \hich\af4\dbch\af4\loch\f4 -225.592279\cell \hich\af4\dbch\af4\loch\f4 -225.551740\cell \hich\af4\dbch\af4\loch\f4 -225.518017
\cell \hich\af4\dbch\af4\loch\f4 -225.021387\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108
\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1
\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 \hich\f4 CCSD(T)/6-31+G(d\'86\loch\f4 )\cell }\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 -225.956833\cell \hich\af4\dbch\af4\loch\f4 -225.589963\cell \hich\af4\dbch\af4\loch\f4 -225.548003\cell \hich\af4\dbch\af4\loch\f4 -225.515930
\cell \hich\af4\dbch\af4\loch\f4 -225.029189\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108
\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1
\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 G1}{\super \hich\af4\dbch\af4\loch\f4 A}{\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4
-226.210529\cell \hich\af4\dbch\af4\loch\f4 -225.855499\cell \hich\af4\dbch\af4\loch\f4 -225.812986\cell \hich\af4\dbch\af4\loch\f4 -22\hich\af4\dbch\af4\loch\f4 5.782558\cell \hich\af4\dbch\af4\loch\f4 -225.303284\cell }\pard
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 G2MP2}{\super \hich\af4\dbch\af4\loch\f4 A}{\cell }\pard
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 -226.209630\cell \hich\af4\dbch\af4\loch\f4 -225.852853\cell \hich\af4\dbch\af4\loch\f4 -225.811096\cell \hich\af4\dbch\af4\loch\f4 -225.780777\cell
\hich\af4\dbch\af4\loch\f4 -225.297299\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh
\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone
\clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone
\clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone
\clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 G2}{\super
\hich\af4\dbch\af4\loch\f4 A}{\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 -226.214187\cell \hich\af4\dbch\af4\loch\f4 -225.857559\cell \hich\af4\dbch\af4\loch\f4 -225.815555\cell
\hich\af4\dbch\af4\loch\f4 -225.785186\cell \hich\af4\dbch\af4\loch\f4 -225.302296\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb
\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1
\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 G3MP2B3}{\super \hich\af4\dbch\af4\loch\f4 A}{\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4
-226.261279\cell \hich\af4\dbch\af4\loch\f4 -225.904554\cell \hich\af4\dbch\af4\loch\f4 -225.862691\cell \hich\af4\dbch\af4\loch\f4 -225.832910\cell \hich\af4\dbch\af4\loch\f4 -225.348797\cell }\pard
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 G3MP2}{\super \hich\af4\dbch\af4\loch\f4 A}{\cell }\pard
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 -226.250995\cell \hich\af4\dbch\af4\loch\f4 -225.894115\cell \hich\af4\dbch\af4\loch\f4 -225.852238\cell \hich\af4\dbch\af4\loch\f4 -225.821853\cell
\hich\af4\dbch\af4\loch\f4 -225.338269\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh
\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone
\clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone
\clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone
\clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 G3B3}{\super
\hich\af4\dbch\af4\loch\f4 A}{\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 -226.446742\cell \hich\af4\dbch\af4\loch\f4 -226.089594\cell \hich\af4\dbch\af4\loch\f4 -226.047297\cell
\hich\af4\dbch\af4\loch\f4 -226.017248\cell \hich\af4\dbch\af4\loch\f4 -225.533319\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb
\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1
\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 G3}{\super \hich\af4\dbch\af4\loch\f4 A}{\cell }\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 -226.441486\cell \hich\af4\dbch\af4\loch\f4 -226.084162\cell \hich\af4\dbch\af4\loch\f4 -226.041912\cell \hich\af4\dbch\af4\loch\f4 -226.011227
\cell \hich\af4\dbch\af4\loch\f4 -225.527798\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108
\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard \ql \li0\ri0\sl480\slmult1
\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 CBS-4M}{\super \hich\af4\dbch\af4\loch\f4 A}{\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4
-226.263812\cell \hich\af4\dbch\af4\loch\f4 -225.907247\cell \hich\af4\dbch\af4\loch\f4 -225.863488\cell \hich\af4\dbch\af4\loch\f4 -225.832567\cell \hich\af4\dbch\af4\loch\f4 -225.353170\cell }\pard
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl
\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt
\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {{\*\bkmkstart OLE_LINK36}
{\*\bkmkstart OLE_LINK37}\hich\af4\dbch\af4\loch\f4 CBS-QB3}{\super \hich\af4\dbch\af4\loch\f4 A}{{\*\bkmkend OLE_LINK36}{\*\bkmkend OLE_LINK37}\cell }\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 -226.2229\hich\af4\dbch\af4\loch\f4 29\cell \hich\af4\dbch\af4\loch\f4 -225.866795\cell \hich\af4\dbch\af4\loch\f4 -225.824125\cell
\hich\af4\dbch\af4\loch\f4 -225.794197\cell \hich\af4\dbch\af4\loch\f4 -225.311741\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl
\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt
\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {
\par }{\super \hich\af4\dbch\af4\loch\f4 A}{\hich\af4\dbch\af4\loch\f4 Free energy (includes ZPVE, thermal and entropy corrections)
\par \page }{\b \hich\af4\dbch\af4\loch\f4 Sum of zero-point vibrational energy, thermal and entropy corrections (Hartree)}{
\par }\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrs\brdrw10
\clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt
\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490
\cellx6758\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\pard \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 level of theory\cell }\pard \s22\qc \li0\ri0\sl480\slmult1
\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\b \hich\af4\dbch\af4\loch\f4 1\cell \hich\af4\dbch\af4\loch\f4 2\cell \hich\af4\dbch\af4\loch\f4 3\cell \hich\af4\dbch\af4\loch\f4 4\cell \hich\af4\dbch\af4\loch\f4 5\cell }\pard\plain
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10
\trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396
\cellx2288\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb
\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\trowd \trgaph108\trleft-108
\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl
\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt
\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\pard
\ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 B3LYP/6-31G(d)\cell }\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 0.059723\cell \hich\af4\dbch\af4\loch\f4 0.044961\cell \hich\af4\dbch\af4\loch\f4 0.045678\cell \hich\af4\dbch\af4\loch\f4 0.044404\cell
\hich\af4\dbch\af4\loch\f4 0.031984\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt
\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone
\clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl
\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\trowd
\trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl
\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl
\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl
\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\pard \ql \li0\ri0\sl480\slmult1
\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 CBS-QB3\cell }\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 0.058528\cell \hich\af4\dbch\af4\loch\f4 0.043987\cell \hich\af4\dbch\af4\loch\f4 0.044875\cell \hich\af4\dbch\af4\loch\f4 0.043686\cell
\hich\af4\dbch\af4\loch\f4 0.031012\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt
\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone
\clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone
\clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone
\clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl
\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\pard \ql \li0\ri0\sl480\slmult1
\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 G3\cell }\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 0.056393\cell \hich\af4\dbch\af4\loch\f4 0.042510\cell \hich\af4\dbch\af4\loch\f4 0.043135\cell \hich\af4\dbch\af4\loch\f4 0.042274\cell
\hich\af4\dbch\af4\loch\f4 0.030269\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt
\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10
\clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth2396 \cellx2288\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx3778\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx5268\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1490 \cellx6758\clvertalt\clbrdrt\brdrnone \clbrdrl
\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx8249\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1491 \cellx9740\row }\pard\plain
\s22\ql \li0\ri0\sl480\slmult1\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {
\par \page }{\b \hich\af4\dbch\af4\loch\f4 Free energies of solvation (kJ mol}{\b\super \loch\af4\dbch\af4\hich\f4 \endash \loch\f4 1}{\b \hich\af4\dbch\af4\loch\f4 ) }{
\par }\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt
\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth1 \cellx3078\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt
\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx5346\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134
\cellx6480\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx7614\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\pard \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 level of theory\cell }\pard \s22\qc \li0\ri0\sl480\slmult1
\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\b \hich\af4\dbch\af4\loch\f4 1\cell \hich\af4\dbch\af4\loch\f4 2\cell \hich\af4\dbch\af4\loch\f4 3\cell \hich\af4\dbch\af4\loch\f4 4\cell \hich\af4\dbch\af4\loch\f4 5\cell }\pard\plain
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10
\trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth1
\cellx3078\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1134 \cellx5346\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx6480\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb
\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx7614\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\row }\trowd \trgaph108\trleft-108
\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone
\clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth1 \cellx3078\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx5346\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx6480\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx7614\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\pard \ql \li0\ri0\sl480\slmult1
\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 CPCM/HF/6-31G(d)}{\super \hich\af4\dbch\af4\loch\f4 A}{\cell }\pard\plain \s22\ql \li0\ri0\sl480\slmult1
\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 -263.22\cell \hich\af4\dbch\af4\loch\f4 -44.06\cell \hich\af4\dbch\af4\loch\f4
-50.25\cell \hich\af4\dbch\af4\loch\f4 -82.55\cell \hich\af4\dbch\af4\loch\f4 -280.87\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth1 \cellx3078\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx5346\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx6480\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx7614\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 CPCM/HF/6-31+G(d)}{\super \hich\af4\dbch\af4\loch\f4 A}{\cell
}\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 -265.47\cell
\hich\af4\dbch\af4\loch\f4 -47.53\cell \hich\af4\dbch\af4\loch\f4 -56.57\cell \hich\af4\dbch\af4\loch\f4 -93.01\cell \hich\af4\dbch\af4\loch\f4 -276.14\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth1 \cellx3078\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx5346\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx6480\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx7614\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 CPCM/HF/6-311+G(d,p)}{\super \hich\af4\dbch\af4\loch\f4 A}{\cell
}\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 -265.43\cell
\hich\af4\dbch\af4\loch\f4 -46.82\cell \hich\af4\dbch\af4\loch\f4 -56.61\cell \hich\af4\dbch\af4\loch\f4 -93.51\cell \hich\af4\dbch\af4\loch\f4 -275.81\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth1 \cellx3078\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx5346\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx6480\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx7614\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 CPCM/B3LYP/6-311+G(d,p)}{\super \hich\af4\dbch\af4\loch\f4 B}{\cell
}\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 -264.05\cell
\hich\af4\dbch\af4\loch\f4 -43.72\cell \hich\af4\dbch\af4\loch\f4 -58.62\cell \hich\af4\dbch\af4\loch\f4 -82.89\cell \hich\af4\dbch\af4\loch\f4 -266.40\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth1 \cellx3078\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx5346\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx6480\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx7614\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 CPCM/HF/6-31G(d)}{\super \hich\af4\dbch\af4\loch\f4 C}{\cell }\pard
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 -262.46\cell \hich\af4\dbch\af4\loch\f4 -43.56\cell \hich\af4\dbch\af4\loch\f4 -48.24\cell \hich\af4\dbch\af4\loch\f4 -80.37\cell
\hich\af4\dbch\af4\loch\f4 -278.86\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh
\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth1 \cellx3078\clvertalt\clbrdrt\brdrnone \clbrdrl
\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx5346\clvertalt\clbrdrt\brdrnone \clbrdrl
\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx6480\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx7614\clvertalt\clbrdrt\brdrnone \clbrdrl
\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 CPCM/HF/6-31+G(d)}{\super
\hich\af4\dbch\af4\loch\f4 C}{\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 -\hich\af4\dbch\af4\loch\f4 264.85\cell \hich\af4\dbch\af4\loch\f4 -47.03\cell \hich\af4\dbch\af4\loch\f4
-54.18\cell \hich\af4\dbch\af4\loch\f4 -90.42\cell \hich\af4\dbch\af4\loch\f4 -273.93\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb
\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth1
\cellx3078\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134
\cellx5346\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx6480\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134
\cellx7614\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\row }\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {
\hich\af4\dbch\af4\loch\f4 CPCM/HF/6-311+G(d,p)}{\super \hich\af4\dbch\af4\loch\f4 C}{\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 -264.76\cell \hich\af4\dbch\af4\loch\f4 -46.28\cell
\hich\af4\dbch\af4\loch\f4 -54.14\cell \hich\af4\dbch\af4\loch\f4 -90.88\cell \hich\af4\dbch\af4\loch\f4 -273.72\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10
\trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth1 \cellx3078\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1134 \cellx5346\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx6480\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1134 \cellx7614\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\row }\pard \ql \li0\ri0\sl480\slmult1
\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 CPCM/B3LYP/6-311+G(d,p)}{\super \hich\af4\dbch\af4\loch\f4 C}{\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {
\hich\af4\dbch\af4\loch\f4 -262.04\cell \hich\af4\dbch\af4\loch\f4 -41.92\cell \hich\af4\dbch\af4\loch\f4 -54.73\cell \hich\af4\dbch\af4\loch\f4 -79.79\cell \hich\af4\dbch\af4\loch\f4 -264.72\cell }\pard
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth1 \cellx3078\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx5346\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx6480\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx7614\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\row }\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10
\trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth1 \cellx3078\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10
\clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx5346\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx6480\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx7614\clvertalt\clbrdrt\brdrnone \clbrdrl
\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\pard \ql \li0\ri0\sl480\slmult1\nowidctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 CPCM/B3LYP/CBSB7}{\super
\hich\af4\dbch\af4\loch\f4 C}{\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 -261.08\cell \hich\af4\dbch\af4\loch\f4 -39.37\cell \hich\af4\dbch\af4\loch\f4 -51.13\cell
\hich\af4\dbch\af4\loch\f4 -74.43\cell \hich\af4\dbch\af4\loch\f4 -269.66\cell }\pard \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrl\brdrs\brdrw10 \trbrdrb
\brdrs\brdrw10 \trbrdrr\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trbrdrv\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone
\cltxlrtb\clftsWidth1 \cellx3078\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx4212\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1134 \cellx5346\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx6480\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx7614\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1134 \cellx8748\row }\pard\plain \s22\ql \li0\ri0\sl480\slmult1
\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {
\par }{\super {\*\bkmkstart OLE_LINK24}{\*\bkmkstart OLE_LINK25}\hich\af4\dbch\af4\loch\f4 A}{\hich\af4\dbch\af4\loch\f4 Geometry optimised at CPCM/HF/6-31+G(\hich\af4\dbch\af4\loch\f4 d)
\par }{\super \hich\af4\dbch\af4\loch\f4 B}{\hich\af4\dbch\af4\loch\f4 Geometry optimised at CPCM/B3LYP/6-31+G(d,p)
\par }{\super \hich\af4\dbch\af4\loch\f4 C}{\hich\af4\dbch\af4\loch\f4 Gas-phase geometry optimised at B3LYP/CBSB7
\par {\*\bkmkend OLE_LINK24}{\*\bkmkend OLE_LINK25}\page }{\b \hich\af4\dbch\af4\loch\f4 p}{\b\i \hich\af4\dbch\af4\loch\f4 K}{\b\sub \hich\af4\dbch\af4\loch\f4 a}{\b \hich\af4\dbch\af4\loch\f4 values calculated with different solvation schemes}{\b\super
\hich\af4\dbch\af4\loch\f4 A}{
\par }\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1406 \cellx1298\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx2705\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb
\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx4112\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx5519\clvertalt\clbrdrt\brdrs\brdrw10
\clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx6926\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx8333\clvertalt
\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx9740\pard \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\cell }\pard
\s22\qc \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 S1\cell \hich\af4\dbch\af4\loch\f4 S2\cell \hich\af4\dbch\af4\loch\f4 S3\cell \hich\af4\dbch\af4\loch\f4 S4\cell
\hich\af4\dbch\af4\loch\f4 Average\cell \hich\af4\dbch\af4\loch\f4 Average deviation\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3
\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1406 \cellx1298\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1407 \cellx2705\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx4112\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb
\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx5519\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx6926\clvertalt\clbrdrt\brdrs\brdrw10
\clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx8333\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx9740\row }\trowd
\trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1406 \cellx1298\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx2705\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx4112\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx5519\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx6926\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx8333\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl
\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx9740\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 Reaction 1\cell }\pard \s22\qc \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4
7.05\cell \hich\af4\dbch\af4\loch\f4 6.83\cell \hich\af4\dbch\af4\loch\f4 6.95\cell \hich\af4\dbch\af4\loch\f4 7.25\cell \hich\af4\dbch\af4\loch\f4 7.02\cell \hich\af4\dbch\af4\loch\f4 0.10\cell }\pard\plain
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10
\trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1406 \cellx1298\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone
\clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx2705\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx4112\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl
\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx5519\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx6926\clvertalt\clbrdrt
\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx8333\clvertalt\clbrdrt\brdrs\brdrw10 \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx9740\row
}\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1406 \cellx1298\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx2705\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1407 \cellx4112\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx5519\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1407 \cellx6926\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx8333\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1407 \cellx9740\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {
\hich\af4\dbch\af4\loch\f4 Reaction 2\cell }\pard \s22\qc \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4 25.59\cell \hich\af4\dbch\af4\loch\f4 24.8\hich\af4\dbch\af4\loch\f4 7\cell
\hich\af4\dbch\af4\loch\f4 24.86\cell \hich\af4\dbch\af4\loch\f4 24.27\cell \hich\af4\dbch\af4\loch\f4 24.90\cell \hich\af4\dbch\af4\loch\f4 0.28\cell }\pard\plain \ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3
\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1406 \cellx1298\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx2705
\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx4112\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx5519
\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx6926\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx8333
\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx9740\row }\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 Reaction 3\cell }\pard \s22\qc \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4
33.69\cell \hich\af4\dbch\af4\loch\f4 32.25\cell \hich\af4\dbch\af4\loch\f4 32.16\cell \hich\af4\dbch\af4\loch\f4 33.78\cell \hich\af4\dbch\af4\loch\f4 32.97\cell \hich\af4\dbch\af4\loch\f4 0.61\cell }\pard\plain
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10
\trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1406 \cellx1298\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx2705\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx4112\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx5519\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx6926\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx8333\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrnone \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx9740\row }\trowd \trgaph108\trleft-108\trbrdrt
\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10 \trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1406
\cellx1298\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx2705\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone
\cltxlrtb\clftsWidth3\clwWidth1407 \cellx4112\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx5519\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr
\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx6926\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx8333\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx9740\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0
\fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\hich\af4\dbch\af4\loch\f4 Reaction 4\cell }\pard \s22\qc \li0\ri0\sl480\slmult1\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 {\hich\af4\dbch\af4\loch\f4
18.66\cell \hich\af4\dbch\af4\loch\f4 20.10\cell \hich\af4\dbch\af4\loch\f4 20.03\cell \hich\af4\dbch\af4\loch\f4 21.14\cell \hich\af4\dbch\af4\loch\f4 19.98\cell \hich\af4\dbch\af4\loch\f4 0.53\cell }\pard\plain
\ql \li0\ri0\widctlpar\intbl\aspalpha\aspnum\faauto\adjustright\rin0\lin0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {\trowd \trgaph108\trleft-108\trbrdrt\brdrs\brdrw10 \trbrdrb\brdrs\brdrw10 \trbrdrh\brdrs\brdrw10
\trftsWidth1\trautofit1\trpaddl108\trpaddr108\trpaddfl3\trpaddfr3 \clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1406 \cellx1298\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb
\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx2705\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx4112\clvertalt\clbrdrt\brdrnone \clbrdrl
\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx5519\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx6926\clvertalt\clbrdrt
\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx8333\clvertalt\clbrdrt\brdrnone \clbrdrl\brdrnone \clbrdrb\brdrs\brdrw10 \clbrdrr\brdrnone \cltxlrtb\clftsWidth3\clwWidth1407 \cellx9740\row
}\pard\plain \s22\ql \li0\ri0\sl480\slmult1\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin0\itap0 \fs24\lang3081\langfe1033\loch\af4\hich\af4\dbch\af4\cgrid\langnp3081\langfenp1033 {
\par }{\super \hich\af4\dbch\af4\loch\f4 A}{\hich\af4\dbch\af4\loch\f4 S1 = CPCM/HF/6-31G(d), S2 = CPCM/HF/6-31+G(d), S3 = CPCM/HF/6-311+G(d,p), S4 = CPCM/B3LYP/6-311+G(d,p)
\par }\pard \s22\ql \fi-720\li720\ri0\widctlpar\aspalpha\aspnum\faauto\adjustright\rin0\lin720\itap0 {
\par }}