diff --git a/CC_cc-pvdz.txt b/CC_cc-pvdz.txt index 12319c2..c5da82b 100644 --- a/CC_cc-pvdz.txt +++ b/CC_cc-pvdz.txt @@ -21,6 +21,7 @@ HF -192.808319784581 MP2 -193.471694583002 -0.663374798421 MP3 -193.509358554889360 -0.701038770308868 MP4 -193.542804948922736 -0.734485164342225 +MP5 -193.5417531 -0.7334333154 CC2 -193.478187507263 -0.669867722683 CC3 -193.544894006853781 -0.736574222273275 CC4 -193.546686469127337 -0.738366684546823 @@ -105,6 +106,7 @@ CC4 -225.612560996345906 -0.777204281879068 CCSD -225.579555600773460 -0.744198886306645 CCSDT -225.609907888416501 -0.774551173949665 CCSDTQ +CCSD(T) -225.6098794 -0.7745226855 ======= Pyrrole @@ -128,12 +130,14 @@ HF -208.828614693633 MP2 -209.524336644342 -0.695721950709 MP3 -209.549217802376802 -0.720603108743368 MP4 -209.585073727182163 -0.756459033548742 +MP5 -209.5808736 -0.7522589064 CC2 -209.531146598564 -0.702531904930 CC3 -209.584885457786328 -0.756270764152895 CC4 -209.586191075800997 -0.757576382167585 CCSD -209.554327546276966 -0.725712852643528 CCSDT -209.583798415096226 -0.755183721462796 CCSDTQ +CCSD(T) -209.5835546 -0.7549399064 ========= Thiophene @@ -163,6 +167,7 @@ CC4 -552.048664989321765 -0.727662544525096 CCSD -552.015457778804375 -0.694455334004781 CCSDT -552.046137469176301 -0.725135024376793 CCSDTQ +CCSD(T) -552.0458121 -0.7248096552 ======= Benzene @@ -254,6 +259,7 @@ CC4 -263.577327205407130 -0.907453759605642 CCSD -263.534747974086542 -0.864874528282081 CCSDT -263.573862010899859 -0.903988565095408 CCSDTQ +CCSD(T) -263.5739685 -0.9040950542 ======== Pyridine @@ -284,6 +290,7 @@ CC4 CCSD -247.555886089592008 -0.840701382579433 CCSDT -247.593059610264277 -0.877874903251700 CCSDTQ +CCSD(T) -247.592917 -0.877732293 ========== Pyrimidine @@ -313,6 +320,7 @@ CC4 -263.612916665641080 -0.899263868742531 CCSD -263.571629105471231 -0.857976308572695 CCSDT -263.609733227090373 -0.896080430191809 CCSDTQ +CCSD(T) -263.6098782 -0.8962254031 ========= Tetrazine @@ -339,6 +347,7 @@ CC4 CCSD -295.524844022789694 -0.909100948888639 CCSDT -295.567328187306430 -0.951585113405389 CCSDTQ +CCSD(T) -295.5679913 -0.9522482261 ======== Triazine @@ -367,4 +376,7 @@ CC4 CCSD -279.591139307707863 -0.873819918012385 CCSDT -279.630035882850507 -0.912716493155011 CCSDTQ +CCSD(T) -279.6304634 -0.9131440103 + + diff --git a/Manuscript/Ec.tex b/Manuscript/Ec.tex index dcb9ae2..2834f61 100644 --- a/Manuscript/Ec.tex +++ b/Manuscript/Ec.tex @@ -68,23 +68,26 @@ \begin{tabular}{lcccccccccc} & \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} - Method & $E$& $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ \\ - \hline + Method & $E$& $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ & $E$ & $\Ec$ \\ + \hline HF & $-192.8083$ & & $-228.6433$ & & $-224.8354$ & & $-208.8286$ & & -551.3210 & \\ - \hline - 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 \\ - MP4 & $-193.5428$ & $-734.5$ & $-229.4099$ & $-766.6$ & $-225.6126$ & $-777.2$ & $-209.5851$ & $-756.5$ & -552.0476 & -726.6 \\ - MP5 & & & $-229.4032$ & $-759.9$ & & & & & & \\ - \hline - 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 \\ - CC4 & $-193.5467$ & $-738.4$ & $-229.4102$ & $-766.9$ & $-225.6126$ & $-777.2$ & $-209.5862$ & $-757.6$ & -552.0487 & -727.7 \\ - \hline - 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 \\ + \hline + MP2 & $-193.4717$ & $-663.4$ & $-229.3508$ & $-707.5$ & $-225.5558$ & $-720.4$ & $-209.5243$ & $-695.7$ & $-551.9825$ & $-661.5$ \\ + MP3 & $-193.5094$ & $-701.0$ & $-229.3711$ & $-727.8$ & $-225.5732$ & $-737.8$ & $-209.5492$ & $-720.6$ & $-552.0104$ & $-689.4$ \\ + MP4 & $-193.5428$ & $-734.5$ & $-229.4099$ & $-766.6$ & $-225.6126$ & $-777.2$ & $-209.5851$ & $-756.5$ & $-552.0476$ & $-726.6$ \\ + MP5 & $-193.5418$ & $-733.4$ & $-229.4032$ & $-759.9$ & $-225.6061$ & $-770.8$ & $-209.5809$ & $-752.3$ & $-552.0426$ & $-721.6$\\ + \hline + CC2 & $-193.4782$ & $-669.9$ & $-229.3605$ & $-717.2$ & $-225.5644$ & $-729.0$ & $-209.5311$ & $-702.5$ & $-551.9905$ & $-669.5$ \\ + CC3 & $-193.5449$ & $-736.6$ & $-229.4090$ & $-765.7$ & $-225.6115$ & $-776.1$ & $-209.5849$ & $-756.3$ & $-552.0473$ & $-726.3$ \\ + CC4 & $-193.5467$ & $-738.4$ & $-229.4102$ & $-766.9$ & $-225.6126$ & $-777.2$ & $-209.5862$ & $-757.6$ & $-552.0487$ & $-727.7$ \\ + \hline + CCSD & $-193.5156$ & $-707.2$ & $-229.3783$ & $-735.0$ & $-225.5796$ & $-744.2$ & $-209.5543$ & $-725.7$ & $-552.0155$ & $-694.5$ \\ + CCSDT & $-193.5446$ & $-736.2$ & $-229.4076$ & $-764.3$ & $-225.6099$ & $-774.6$ & $-209.5838$ & $-755.2$ & $-552.0461$ & $-725.1$ \\ 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 & & & & & & & & & & \\ \end{tabular} \end{ruledtabular} @@ -115,6 +118,8 @@ CCSDT & $-231.5802$ & $-857.9$ & $-263.6024$ & $-899.4$ & $-263.5739$ & $-904.0$ & $-247.5931$ & $-877.9$ & $-263.6097$ & $-896.1$ & $-295.5673$ & $-951.6$ & $-279.6300$ & $-912.7$ \\ CCSDTQ & & & & & & & & & & \\ \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 & & & & & & & & & & \\ \end{tabular} \end{ruledtabular}