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update manuscript

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This commit is contained in:
Pierre-Francois Loos 2020-11-04 10:50:15 +01:00
parent 7ecace60b4
commit 7d57488314
2 changed files with 32 additions and 15 deletions
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12
CC_cc-pvdz.txt
View File

@ -21,6 +21,7 @@ HF -192.808319784581
MP2 -193.471694583002 -0.663374798421 MP2 -193.471694583002 -0.663374798421
MP3 -193.509358554889360 -0.701038770308868 MP3 -193.509358554889360 -0.701038770308868
MP4 -193.542804948922736 -0.734485164342225 MP4 -193.542804948922736 -0.734485164342225
MP5 -193.5417531 -0.7334333154
CC2 -193.478187507263 -0.669867722683 CC2 -193.478187507263 -0.669867722683
CC3 -193.544894006853781 -0.736574222273275 CC3 -193.544894006853781 -0.736574222273275
CC4 -193.546686469127337 -0.738366684546823 CC4 -193.546686469127337 -0.738366684546823
@ -105,6 +106,7 @@ CC4 -225.612560996345906 -0.777204281879068
CCSD -225.579555600773460 -0.744198886306645 CCSD -225.579555600773460 -0.744198886306645
CCSDT -225.609907888416501 -0.774551173949665 CCSDT -225.609907888416501 -0.774551173949665
CCSDTQ CCSDTQ
CCSD(T) -225.6098794 -0.7745226855
======= =======
Pyrrole Pyrrole
@ -128,12 +130,14 @@ HF -208.828614693633
MP2 -209.524336644342 -0.695721950709 MP2 -209.524336644342 -0.695721950709
MP3 -209.549217802376802 -0.720603108743368 MP3 -209.549217802376802 -0.720603108743368
MP4 -209.585073727182163 -0.756459033548742 MP4 -209.585073727182163 -0.756459033548742
MP5 -209.5808736 -0.7522589064
CC2 -209.531146598564 -0.702531904930 CC2 -209.531146598564 -0.702531904930
CC3 -209.584885457786328 -0.756270764152895 CC3 -209.584885457786328 -0.756270764152895
CC4 -209.586191075800997 -0.757576382167585 CC4 -209.586191075800997 -0.757576382167585
CCSD -209.554327546276966 -0.725712852643528 CCSD -209.554327546276966 -0.725712852643528
CCSDT -209.583798415096226 -0.755183721462796 CCSDT -209.583798415096226 -0.755183721462796
CCSDTQ CCSDTQ
CCSD(T) -209.5835546 -0.7549399064
========= =========
Thiophene Thiophene
@ -163,6 +167,7 @@ CC4 -552.048664989321765 -0.727662544525096
CCSD -552.015457778804375 -0.694455334004781 CCSD -552.015457778804375 -0.694455334004781
CCSDT -552.046137469176301 -0.725135024376793 CCSDT -552.046137469176301 -0.725135024376793
CCSDTQ CCSDTQ
CCSD(T) -552.0458121 -0.7248096552
======= =======
Benzene Benzene
@ -254,6 +259,7 @@ CC4 -263.577327205407130 -0.907453759605642
CCSD -263.534747974086542 -0.864874528282081 CCSD -263.534747974086542 -0.864874528282081
CCSDT -263.573862010899859 -0.903988565095408 CCSDT -263.573862010899859 -0.903988565095408
CCSDTQ CCSDTQ
CCSD(T) -263.5739685 -0.9040950542
======== ========
Pyridine Pyridine
@ -284,6 +290,7 @@ CC4
CCSD -247.555886089592008 -0.840701382579433 CCSD -247.555886089592008 -0.840701382579433
CCSDT -247.593059610264277 -0.877874903251700 CCSDT -247.593059610264277 -0.877874903251700
CCSDTQ CCSDTQ
CCSD(T) -247.592917 -0.877732293
========== ==========
Pyrimidine Pyrimidine
@ -313,6 +320,7 @@ CC4 -263.612916665641080 -0.899263868742531
CCSD -263.571629105471231 -0.857976308572695 CCSD -263.571629105471231 -0.857976308572695
CCSDT -263.609733227090373 -0.896080430191809 CCSDT -263.609733227090373 -0.896080430191809
CCSDTQ CCSDTQ
CCSD(T) -263.6098782 -0.8962254031
========= =========
Tetrazine Tetrazine
@ -339,6 +347,7 @@ CC4
CCSD -295.524844022789694 -0.909100948888639 CCSD -295.524844022789694 -0.909100948888639
CCSDT -295.567328187306430 -0.951585113405389 CCSDT -295.567328187306430 -0.951585113405389
CCSDTQ CCSDTQ
CCSD(T) -295.5679913 -0.9522482261
======== ========
Triazine Triazine
@ -367,4 +376,7 @@ CC4
CCSD -279.591139307707863 -0.873819918012385 CCSD -279.591139307707863 -0.873819918012385
CCSDT -279.630035882850507 -0.912716493155011 CCSDT -279.630035882850507 -0.912716493155011
CCSDTQ CCSDTQ
CCSD(T) -279.6304634 -0.9131440103

35
Manuscript/Ec.tex
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@ -68,23 +68,26 @@
\begin{tabular}{lcccccccccc} \begin{tabular}{lcccccccccc}
& \mc{2}{c}{Cyclopentadiene} & \mc{2}{c}{Furan} & \mc{2}{c}{Imidazole} & \mc{2}{c}{Pyrrole} & \mc{2}{c}{Thiophene} \\ & \mc{2}{c}{Cyclopentadiene} & \mc{2}{c}{Furan} & \mc{2}{c}{Imidazole} & \mc{2}{c}{Pyrrole} & \mc{2}{c}{Thiophene} \\
\cline{2-3} \cline{4-5} \cline{6-7} \cline{8-9} \cline{10-11} \cline{2-3} \cline{4-5} \cline{6-7} \cline{8-9} \cline{10-11}
Method & $E$& $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ \\ Method & $E$& $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ \\
\hline \hline
HF & $-192.8083$ & & $-228.6433$ & & $-224.8354$ & & $-208.8286$ & & -551.3210 & \\ HF & $-192.8083$ & & $-228.6433$ & & $-224.8354$ & & $-208.8286$ & & -551.3210 & \\
\hline \hline
MP2 & $-193.4717$ & $-663.4$ & $-229.3508$ & $-707.5$ & $-225.5558$ & $-720.4$ & $-209.5243$ & $-695.7$ & -551.9825 & -661.5 \\ MP2 & $-193.4717$ & $-663.4$ & $-229.3508$ & $-707.5$ & $-225.5558$ & $-720.4$ & $-209.5243$ & $-695.7$ & $-551.9825$ & $-661.5$ \\
MP3 & $-193.5094$ & $-701.0$ & $-229.3711$ & $-727.8$ & $-225.5732$ & $-737.8$ & $-209.5492$ & $-720.6$ & -552.0104 & -689.4 \\ MP3 & $-193.5094$ & $-701.0$ & $-229.3711$ & $-727.8$ & $-225.5732$ & $-737.8$ & $-209.5492$ & $-720.6$ & $-552.0104$ & $-689.4$ \\
MP4 & $-193.5428$ & $-734.5$ & $-229.4099$ & $-766.6$ & $-225.6126$ & $-777.2$ & $-209.5851$ & $-756.5$ & -552.0476 & -726.6 \\ MP4 & $-193.5428$ & $-734.5$ & $-229.4099$ & $-766.6$ & $-225.6126$ & $-777.2$ & $-209.5851$ & $-756.5$ & $-552.0476$ & $-726.6$ \\
MP5 & & & $-229.4032$ & $-759.9$ & & & & & & \\ MP5 & $-193.5418$ & $-733.4$ & $-229.4032$ & $-759.9$ & $-225.6061$ & $-770.8$ & $-209.5809$ & $-752.3$ & $-552.0426$ & $-721.6$\\
\hline \hline
CC2 & $-193.4782$ & $-669.9$ & $-229.3605$ & $-717.2$ & $-225.5644$ & $-729.0$ & $-209.5311$ & $-702.5$ & -551.9905 & -669.5 \\ CC2 & $-193.4782$ & $-669.9$ & $-229.3605$ & $-717.2$ & $-225.5644$ & $-729.0$ & $-209.5311$ & $-702.5$ & $-551.9905$ & $-669.5$ \\
CC3 & $-193.5449$ & $-736.6$ & $-229.4090$ & $-765.7$ & $-225.6115$ & $-776.1$ & $-209.5849$ & $-756.3$ & -552.0473 & -726.3 \\ CC3 & $-193.5449$ & $-736.6$ & $-229.4090$ & $-765.7$ & $-225.6115$ & $-776.1$ & $-209.5849$ & $-756.3$ & $-552.0473$ & $-726.3$ \\
CC4 & $-193.5467$ & $-738.4$ & $-229.4102$ & $-766.9$ & $-225.6126$ & $-777.2$ & $-209.5862$ & $-757.6$ & -552.0487 & -727.7 \\ CC4 & $-193.5467$ & $-738.4$ & $-229.4102$ & $-766.9$ & $-225.6126$ & $-777.2$ & $-209.5862$ & $-757.6$ & $-552.0487$ & $-727.7$ \\
\hline \hline
CCSD & $-193.5156$ & $-707.2$ & $-229.3783$ & $-735.0$ & $-225.5796$ & $-744.2$ & $-209.5543$ & $-725.7$ & -552.0155 & -694.5 \\ CCSD & $-193.5156$ & $-707.2$ & $-229.3783$ & $-735.0$ & $-225.5796$ & $-744.2$ & $-209.5543$ & $-725.7$ & $-552.0155$ & $-694.5$ \\
CCSDT & $-193.5446$ & $-736.2$ & $-229.4076$ & $-764.3$ & $-225.6099$ & $-774.6$ & $-209.5838$ & $-755.2$ & -552.0461 & -725.1 \\ CCSDT & $-193.5446$ & $-736.2$ & $-229.4076$ & $-764.3$ & $-225.6099$ & $-774.6$ & $-209.5838$ & $-755.2$ & $-552.0461$ & $-725.1$ \\
CCSDTQ & & & $-229.4100$ & $-766.7$ & & & & & & \\ CCSDTQ & & & $-229.4100$ & $-766.7$ & & & & & & \\
\hline \hline
CCSD(T) & $-193.5439$ & $-735.6$ & $-229.4073$ & $-764.0$ & $-225.6099$ & $-774.5$ & $-209.5836$ & $-754.9$ & $-552.0458$ & $-724.8$
\\
\hline
CIPSI & & & & & & & & & & \\ CIPSI & & & & & & & & & & \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
@ -115,6 +118,8 @@
CCSDT & $-231.5802$ & $-857.9$ & $-263.6024$ & $-899.4$ & $-263.5739$ & $-904.0$ & $-247.5931$ & $-877.9$ & $-263.6097$ & $-896.1$ & $-295.5673$ & $-951.6$ & $-279.6300$ & $-912.7$ \\ CCSDT & $-231.5802$ & $-857.9$ & $-263.6024$ & $-899.4$ & $-263.5739$ & $-904.0$ & $-247.5931$ & $-877.9$ & $-263.6097$ & $-896.1$ & $-295.5673$ & $-951.6$ & $-279.6300$ & $-912.7$ \\
CCSDTQ & & & & & & & & & & \\ CCSDTQ & & & & & & & & & & \\
\hline \hline
CCSD(T) & $-231.5798$ & $-857.5$ & $-263.6024$ & $-899.4$ & $-263.5740$ & $-904.1$ & $-247.5929$ & $-877.7$ & $-263.6099$ & $-896.2$ & $-295.5680$ & $-952.2$ & $-279.6305$ & $-913.1$ \\
\hline
CIPSI & & & & & & & & & & \\ CIPSI & & & & & & & & & & \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}