D4h Notebook and Manuscript updates
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@ -506,6 +506,70 @@ CIPSI & 6-31+G(d) & $0.2010\pm 0.0030$ & $1.602\pm 0.007$ & $2.13\pm 0.04$ \\
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%%% %%% %%% %%%
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%%% TABLE V %%%
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\begin{squeezetable}
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\begin{table}
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\caption{
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Standard vertical excitation energies (with respect to the singlet $\text{X}\,{}^1B_{1g}$ ground state) of the $1\,{}^3A_{2g}$, $2\,{}^1A_{1g}$, and $1\,{}^1B_{2g}$ states of CBD at the $D_{4h}$ square-planar equilibrium geometry of the $1\,{}^3A_{2g}$ state.
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\label{tab:sf_D4h}}
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\begin{ruledtabular}
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\begin{tabular}{llrrr}
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& \mc{4}{r}{Excitation energies (eV)} \hspace{0.5cm}\\
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\cline{3-5}
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Method & Basis & $1\,{}^3A_{2g}$ & $2\,{}^1A_{1g}$ & $1\,{}^1B_{2g}$ \\
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\hline
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SF-CIS & 6-31+G(d) & $0.355$ & $2.742$ & $3.101$ \\
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& aug-cc-pVDZ & $0.318$ & $2.593$ & $3.052$ \\
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& aug-cc-pVTZ & $0.305$ & $2.576$ & $3.053$ \\
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& aug-cc-pVQZ & $0.306$ & $2.577$ & $3.056$ \\[0.1cm]
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SF-TD-B3LYP & 6-31+G(d) & $-0.016$ & $0.487$ & $0.542$ \\
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& aug-cc-pVDZ & $-0.019$ & $0.477$ & $0.536$ \\
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& aug-cc-pVTZ & $-0.020$ & $0.472$ & $0.533$ \\
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& aug-cc-pVQZ & $-0.020$ & $0.473$ & $0.533$ \\[0.1cm]
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SF-TD-PBE0 & 6-31+G(d) & $-0.012$ & $0.618$ & $0.689$ \\
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& aug-cc-pVDZ & $-0.016$ & $0.602$ & $0.680$ \\
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& aug-cc-pVTZ & $-0.019$ & $0.597$ & $0.677$ \\
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& aug-cc-pVQZ & $-0.018$ & $0.597$ & $0.677$ \\[0.1cm]
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SF-TD-BHHLYP & 6-31+G(d) & $0.064$ & $1.305$ & $1.458$ \\
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& aug-cc-pVDZ & $0.051$ & $1.260$ & $1.437$ \\
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& aug-cc-pVTZ & $0.045$ & $1.249$ & $1.431$ \\
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& aug-cc-pVQZ & $0.046$ & $1.250$ & $1.432$ \\[0.1cm]
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SF-TD-M06-2X & 6-31+G(d) & $0.102$ & $1.476$ & $1.640$ \\
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& aug-cc-pVDZ & $0.086$ & $1.419$ & $1.611$ \\
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& aug-cc-pVTZ & $0.078$ & $1.403$ & $1.602$ \\
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& aug-cc-pVQZ & $0.079$ & $1.408$ & $1.607$ \\[0.1cm]
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SF-TD-CAM-B3LYP & 6-31+G(d) & $0.021$ & $0.603$ & $0.672$ \\
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& aug-cc-pVDZ & $0.012$ & $0.585$ & $0.666$ \\
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& aug-cc-pVTZ & $0.010$ & $0.580$ & $0.664$ \\
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& aug-cc-pVQZ & $0.010$ & $0.580$ & $0.664$ \\[0.1cm]
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SF-TD-$\omega $B97X-V & 6-31+G(d) & $0.040$ & $0.600$ & $0.670$ \\
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& aug-cc-pVDZ & $0.029$ & $0.576$ & $0.664$ \\
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& aug-cc-pVTZ & $0.026$ & $0.572$ & $0.662$ \\
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& aug-cc-pVQZ & $0.026$ & $0.572$ & $0.662$ \\[0.1cm]
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SF-TD-M11 & 6-31+G(d) & $0.102$ & $1.236$ & $1.374$ \\
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& aug-cc-pVDZ & $0.087$ & $1.196$ & $1.362$ \\
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& aug-cc-pVTZ & $0.081$ & $1.188$ & $1.359$ \\
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& aug-cc-pVQZ & $0.080$ & $1.185$ & $1.357$ \\[0.1cm]
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SF-TD-LC-$\omega $PBE08 & 6-31+G(d) & $0.078$ & $0.593$ & $0.663$ \\
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& aug-cc-pVDZ & $0.060$ & $0.563$ & $0.659$ \\
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& aug-cc-pVTZ & $0.058$ & $0.561$ & $0.658$ \\
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& aug-cc-pVQZ & $0.058$ & $0.561$ & $0.659$ \\[0.1cm]
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SF-ADC(2)-s & 6-31+G(d) & $0.345$ & $1.760$ & $2.096$ \\
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& aug-cc-pVDZ & $0.269$ & $1.656$ & $1.894$ \\
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& aug-cc-pVTZ & $0.256$ & $1.612$ & $1.844$ \\[0.1cm]
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SF-ADC(2)-x & 6-31+G(d) & $0.264$ & $1.181$ & $1.972$ \\
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& aug-cc-pVDZ & $0.216$ & $1.107$ & $1.760$ \\
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& aug-cc-pVTZ & $0.212$ & $1.091$ & $1.731$ \\[0.1cm]
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SF-ADC(3) & 6-31+G(d) & $0.123$ & $1.650$ & $2.078$ \\
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& aug-cc-pVDZ & $0.088$ & $1.571$ & $1.878$ \\
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& aug-cc-pVTZ & $0.079$ & $1.575$ & $1.853$ \\
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\end{tabular}
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\end{table}
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%%% %%% %%% %%%
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234
Notebooks/CBD.nb
234
Notebooks/CBD.nb
@ -10,10 +10,10 @@
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RowBox[{"{",
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RowBox[{
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@ -5749,8 +5895,14 @@ Cell[BoxData[
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@ -7127,29 +7279,29 @@ Cell[190208, 4723, 480, 12, 196, "Text",ExpressionUUID->"c1f07e0a-8d48-41b9-a295
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Cell[CellGroupData[{
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Cell[288792, 7119, 3424, 79, 200, "Output",ExpressionUUID->"37fab670-976c-41e6-a633-c9de5012fcd2"]
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}, Open ]]
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}, Open ]]
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||||
}, Open ]]
|
||||
|
||||
Loading…
Reference in New Issue
Block a user