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new TBE triplet D2h

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EnzoMonino 2022-05-09 13:40:28 +02:00
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Manuscript/sup-CBD.tex
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@ -161,36 +161,36 @@ H -2.092429 0.000000 0.000000
\cline{3-5} \cline{6-8} \cline{3-5} \cline{6-8}
Method & AB & {\tBoneg}(99\%) & {\sBoneg}(95\%)& {\twoAg}(1\%) & {\Atwog} & {\Aoneg} & {\Btwog} \\ Method & AB & {\tBoneg}(99\%) & {\sBoneg}(95\%)& {\twoAg}(1\%) & {\Atwog} & {\Aoneg} & {\Btwog} \\
\hline \hline
SF-TD-B3LYP & $10.41$ & $0.241$ & $-0.926$ & $-0.050$ & $-0.164$ & $-1.028$ & $-1.316$ \\ SF-TD-B3LYP & $10.41$ & \alert{$0.270$} & $-0.926$ & $-0.050$ & $-0.164$ & $-1.028$ & $-1.316$ \\
SF-TD-PBE0 & $8.95$ & $0.220$ & $-0.829$ & $0.043$ & $-0.163$ & $-0.903$ &$-1.172$ \\ SF-TD-PBE0 & $8.95$ & \alert{$0.249$} & $-0.829$ & $0.043$ & $-0.163$ & $-0.903$ &$-1.172$ \\
SF-TD-BH\&HLYP & $3.79$ & $0.078$ & $-0.393$ & $0.454$ & $-0.099$ & $-0.251$ & $-0.418$ \\ SF-TD-BH\&HLYP & $3.79$ & \alert{$0.107$} & $-0.393$ & $0.454$ & $-0.099$ & $-0.251$ & $-0.418$ \\
SF-TD-M06-2X & $1.42$ & $0.000$ & $-0.354$ & $0.319$ & $-0.066$ & $-0.097$ & $-0.247$ \\ SF-TD-M06-2X & $1.42$ & \alert{$0.029$} & $-0.354$ & $0.319$ & $-0.066$ & $-0.097$ & $-0.247$ \\
SF-TD-CAM-B3LYP & $9.90$ & $0.280$ & $-0.807$ &$0.100$ & $-0.134$ & $-0.920$ & $-1.185$\\ SF-TD-CAM-B3LYP & $9.90$ & \alert{$0.309$} & $-0.807$ &$0.100$ & $-0.134$ & $-0.920$ & $-1.185$\\
SF-TD-$\omega $B97X-V & $10.01$ & $0.335$ & $-0.774$ & $0.175$ & $-0.118$ & $-0.928$ & $-1.187$ \\ SF-TD-$\omega $B97X-V & $10.01$ & \alert{$0.364$} & $-0.774$ & $0.175$ & $-0.118$ & $-0.928$ & $-1.187$ \\
SF-TD-LC-$\omega $PBE08 & $10.81$ & $0.435$ & $-0.710$ & $0.310$ & $-0.086$ & $-0.939$ & $-1.191$ \\ SF-TD-LC-$\omega $PBE08 & $10.81$ & \alert{$0.464$} & $-0.710$ & $0.310$ & $-0.086$ & $-0.939$ & $-1.191$ \\
SF-TD-M11 & $2.29$ & $0.097$ & $-0.474$ & $0.262$ & $-0.063$ & $-0.312$ & $-0.490$ \\[0.1cm] SF-TD-M11 & $2.29$ & \alert{$0.126$} & $-0.474$ & $0.262$ & $-0.063$ & $-0.312$ & $-0.490$ \\[0.1cm]
SF-ADC(2)-s & $-0.30$ & $0.069$ & $-0.026$ & $0.093$ & $0.112$ & $0.112$ & $-0.005$ \\ SF-ADC(2)-s & $-0.30$ & \alert{$0.098$} & $-0.026$ & $0.093$ & $0.112$ & $0.112$ & $-0.005$ \\
SF-ADC(2)-x & $1.44$ & $0.077$ & $-0.094$ & $-0.335$ & $0.068$ & $-0.409$ & $-0.118$ \\ SF-ADC(2)-x & $1.44$ & \alert{$0.106$} & $-0.094$ & $-0.335$ & $0.068$ & $-0.409$ & $-0.118$ \\
SF-ADC(2.5) & $0.18$ & $0.013$ & $0.006$ &$0.140$ & $0.024$ & $0.094$ & $0.000$ \\ SF-ADC(2.5) & $0.18$ & \alert{$0.042$} & $0.006$ &$0.140$ & $0.024$ & $0.094$ & $0.000$ \\
SF-ADC(3) & $0.65$ & $-0.043$ & $0.037$ & $0.186$ & $-0.065$ & $0.075$ & $0.004$ \\[0.1cm] SF-ADC(3) & $0.65$ & \alert{$-0.014$} & $0.037$ & $0.186$ & $-0.065$ & $0.075$ & $0.004$ \\[0.1cm]
CASSCF(4,4) & $-1.55$ & $0.208$ & $1.421$ & $0.403$& $0.290$ & $0.734$ & $1.575$ \\ CASSCF(4,4) & $-1.55$ & \alert{$0.237$} & $1.421$ & $0.403$& $0.290$ & $0.734$ & $1.575$ \\
CASPT2(4,4) & $-1.16$ & $-0.050$ & $-0.202$ & $0.034$ & $-0.016$ & $0.006$ & $-0.214$ \\ CASPT2(4,4) & $-1.16$ & \alert{$-0.021$} & $-0.202$ & $0.034$ & $-0.016$ & $0.006$ & $-0.214$ \\
%XMS-CASPT2(4,4) & & & & $-0.035$ & & & \\ %XMS-CASPT2(4,4) & & & & $-0.035$ & & & \\
SC-NEVPT2(4,4) & $0.30$ & $-0.083$ & $-0.703$ & $0.070$ & $-0.120$ & $-0.072$ & $-0.794$ \\ SC-NEVPT2(4,4) & $0.30$ & \alert{$-0.054$} & $-0.703$ & $0.070$ & $-0.120$ & $-0.072$ & $-0.794$ \\
PC-NEVPT2(4,4) & $0.31$ & $-0.080$ & $-0.757$ & $0.045$ & $-0.118$ & $-0.097$ & $-0.846$ \\ PC-NEVPT2(4,4) & $0.31$ & \alert{$-0.051$} & $-0.757$ & $0.045$ & $-0.118$ & $-0.097$ & $-0.846$ \\
%MRCI(4,4) & & $0.106$ & $0.553$ & $0.121$ & $0.127$ & $0.324$ & $0.381$ \\[0.1cm] %MRCI(4,4) & & $0.106$ & $0.553$ & $0.121$ & $0.127$ & $0.324$ & $0.381$ \\[0.1cm]
CASSCF(12,12) & $2.66$ & $0.224$ & $0.719$ & $0.179$ & $0.226$ & $0.443$ & $0.785$ \\ CASSCF(12,12) & $2.66$ & \alert{$0.253$} & $0.719$ & $0.179$ & $0.226$ & $0.443$ & $0.785$ \\
CASPT2(12,12) & $-0.42$& $0.018$ & $0.058$ & $0.005$ & $0.039$ & $0.038$ & $0.077$ \\ CASPT2(12,12) & $-0.42$& \alert{$0.047$} & $0.058$ & $0.005$ & $0.039$ & $0.038$ & $0.077$ \\
%XMS-CASPT2(12,12) & & & & $-0.090$ & & & \\ %XMS-CASPT2(12,12) & & & & $-0.090$ & & & \\
SC-NEVPT2(12,12) & $-0.64$ & $0.039$ & $0.063$ & $0.048$ & $0.021$ & $0.046$ & $0.043$ \\ SC-NEVPT2(12,12) & $-0.64$ & \alert{$0.068$} & $0.063$ & $0.048$ & $0.021$ & $0.046$ & $0.043$ \\
PC-NEVPT2(12,12) & $-0.65$ & $0.000$ & $-0.062$ & $0.018$ & $-0.013$ & $-0.024$ & $-0.093$ \\[0.1cm] PC-NEVPT2(12,12) & $-0.65$ & \alert{$0.029$} & $-0.062$ & $0.018$ & $-0.013$ & $-0.024$ & $-0.093$ \\[0.1cm]
CCSD & $0.95$ & $-0.145$ & $0.067$ & & $-0.059$ & $0.100$ & \\ CCSD & $0.95$ & \alert{$-0.116$} & $0.067$ & & $-0.059$ & $0.100$ & \\
CC3 & $-1.05$ & $-0.060$ & $-0.006$ & $0.739$ & & $0.162$ & $0.871$ \\ CC3 & $-1.05$ & \alert{$-0.031$} & $-0.006$ & $0.739$ & & $0.162$ & $0.871$ \\
CCSDT & $-0.25$ & $-0.051$ & $0.014$ & $0.391$ & $0.005$ & $0.131$ & $0.688$ \\ CCSDT & $-0.25$ & \alert{$-0.022$} & $0.014$ & $0.391$ & $0.005$ & $0.131$ & $0.688$ \\
CC4 & $-0.11$ & \alert{$-0.029$} & $0.003$ & $0.105$ & & $0.011$ & $-0.013$ \\ CC4 & $-0.11$ & \alert{$-0.029$} & $0.003$ & $0.105$ & & $0.011$ & $-0.013$ \\
CCSDTQ & $0.00$ & & $0.000$ & $0.000$ & $0.000$ & $0.000$ & $0.000$ \\[0.1cm] CCSDTQ & $0.00$ & & $0.000$ & $0.000$ & $0.000$ & $0.000$ & $0.000$ \\[0.1cm]
%CIPSI & & $-0.001\pm 0.030$ & $0.017\pm 0.035$ & $-0.120\pm 0.090$ & $0.025\pm 0.029$ & $0.130\pm 0.050$ & \\ %CIPSI & & $-0.001\pm 0.030$ & $0.017\pm 0.035$ & $-0.120\pm 0.090$ & $0.025\pm 0.029$ & $0.130\pm 0.050$ & \\
\bf{TBE} & $[\bf{8.93}]$\fnm[1] & $[\bf{1.462}]$\fnm[2] & $[\bf{3.125}]$\fnm[3] & $[\bf{4.038}]$\fnm[3] & $[\bf{0.144}]$\fnm[4] & $[\bf{1.500}]$\fnm[3] & $[\bf{1.849}]$\fnm[3] \\[0.1cm] \bf{TBE} & $[\bf{8.93}]$\fnm[1] & \alert{$[\bf{1.433}]$}\fnm[2] & $[\bf{3.125}]$\fnm[3] & $[\bf{4.038}]$\fnm[3] & $[\bf{0.144}]$\fnm[4] & $[\bf{1.500}]$\fnm[3] & $[\bf{1.849}]$\fnm[3] \\[0.1cm]
Literature & $8.53$\fnm[5] & $1.573$\fnm[5] & $3.208$\fnm[5] & $4.247$\fnm[5] & $0.266$\fnm[5] & $1.664$\fnm[5] & $1.910$\fnm[5] \\ Literature & $8.53$\fnm[5] & $1.573$\fnm[5] & $3.208$\fnm[5] & $4.247$\fnm[5] & $0.266$\fnm[5] & $1.664$\fnm[5] & $1.910$\fnm[5] \\
& $10.35$\fnm[6] & $1.576$\fnm[6] & $3.141$\fnm[6] & $3.796$\fnm[6] & $0.217$\fnm[6] & $1.123$\fnm[6] & $1.799$\fnm[6]\\ & $10.35$\fnm[6] & $1.576$\fnm[6] & $3.141$\fnm[6] & $3.796$\fnm[6] & $0.217$\fnm[6] & $1.123$\fnm[6] & $1.799$\fnm[6]\\
& $9.58$\fnm[7]& $1.456$\fnm[7] & $3.285$\fnm[7] & $4.334$\fnm[7] & $0.083$\fnm[7] & $1.621$\fnm[7] & $1.930$\fnm[7] \\ & $9.58$\fnm[7]& $1.456$\fnm[7] & $3.285$\fnm[7] & $4.334$\fnm[7] & $0.083$\fnm[7] & $1.621$\fnm[7] & $1.930$\fnm[7] \\