318 lines
16 KiB
TeX
318 lines
16 KiB
TeX
\documentclass[aip,jcp,reprint,onecolumn,noshowkeys,superscriptaddress]{revtex4-1}
|
|
\usepackage{graphicx,dcolumn,bm,xcolor,microtype,multirow,amscd,amsmath,amssymb,amsfonts,physics,longtable,wrapfig,txfonts}
|
|
\usepackage[version=4]{mhchem}
|
|
\usepackage{natbib}
|
|
\bibliographystyle{achemso}
|
|
|
|
\setcounter{table}{0}
|
|
\setcounter{figure}{0}
|
|
\setcounter{page}{1}
|
|
\setcounter{equation}{0}
|
|
\renewcommand{\thepage}{S\arabic{page}}
|
|
\renewcommand{\thefigure}{S\arabic{figure}}
|
|
\renewcommand{\theequation}{S\arabic{equation}}
|
|
\renewcommand{\thetable}{S\arabic{table}}
|
|
\renewcommand{\thesection}{S\arabic{section}}
|
|
|
|
\usepackage[utf8]{inputenc}
|
|
\usepackage[T1]{fontenc}
|
|
\usepackage{txfonts}
|
|
\usepackage{siunitx}
|
|
\usepackage{soul}
|
|
\DeclareSIUnit[number-unit-product = {\,}]
|
|
\cal{cal}
|
|
\DeclareSIUnit\kcal{\kilo\cal}
|
|
\newcommand{\kcalmol}{\si{\kcal\per\mole}}
|
|
|
|
\usepackage[
|
|
colorlinks=true,
|
|
citecolor=blue,
|
|
breaklinks=true
|
|
]{hyperref}
|
|
\urlstyle{same}
|
|
|
|
\newcommand{\ie}{\textit{i.e.}}
|
|
\newcommand{\eg}{\textit{e.g.}}
|
|
\newcommand{\alert}[1]{\textcolor{red}{#1}}
|
|
\usepackage[normalem]{ulem}
|
|
\newcommand{\titou}[1]{\textcolor{red}{#1}}
|
|
\newcommand{\trashPFL}[1]{\textcolor{red}{\sout{#1}}}
|
|
\newcommand{\trashXB}[1]{\textcolor{darkgreen}{\sout{#1}}}
|
|
\newcommand{\PFL}[1]{\titou{(\underline{\bf PFL}: #1)}}
|
|
|
|
\newcommand{\mc}{\multicolumn}
|
|
\newcommand{\fnm}{\footnotemark}
|
|
\newcommand{\fnt}{\footnotetext}
|
|
\newcommand{\tabc}[1]{\multicolumn{1}{c}{#1}}
|
|
\newcommand{\SupInf}{\textcolor{blue}{supporting information}}
|
|
\newcommand{\QP}{\textsc{quantum package}}
|
|
\newcommand{\T}[1]{#1^{\intercal}}
|
|
|
|
%% bold in Table
|
|
\newcommand{\bb}[1]{\textbf{#1}}
|
|
\newcommand{\rb}[1]{\textbf{\textcolor{red}{#1}}}
|
|
\newcommand{\gb}[1]{\textbf{\textcolor{darkgreen}{#1}}}
|
|
|
|
%geometries
|
|
\newcommand{\Dtwo}{$D_{2h}$}
|
|
\newcommand{\Dfour}{$D_{4h}$}
|
|
|
|
\sisetup{range-phrase=--}
|
|
\sisetup{range-units=single}
|
|
|
|
%states
|
|
%D2h states
|
|
\newcommand{\oneAg}{$1{}^1A_g$}
|
|
\newcommand{\tBoneg}{$1{}^3B_{1g}$}
|
|
\newcommand{\sBoneg}{$1{}^1B_{1g}$}
|
|
\newcommand{\twoAg}{$2{}^1A_g$}
|
|
|
|
%D4h states
|
|
%\newcommand{\oneBoneg}{$1{}^1B_{1g}$} same label as the D2h state
|
|
\newcommand{\Atwog}{$1{}^3A_{2g}$}
|
|
\newcommand{\Aoneg}{$1{}^1A_{1g}$}
|
|
\newcommand{\Btwog}{$1{}^1B_{2g}$}
|
|
|
|
% addresses
|
|
\newcommand{\LCPQ}{Laboratoire de Chimie et Physique Quantiques (UMR 5626), Universit\'e de Toulouse, CNRS, UPS, France}
|
|
\newcommand{\CEISAM}{Nantes Universit\'e, CNRS, CEISAM UMR-6230, Nantes F-44000, France.}
|
|
|
|
\begin{document}
|
|
|
|
\title{Supporting Information for ``Reference Energies for Cyclobutadiene: Autoisomerization and Excited States''}
|
|
|
|
\author{Enzo \surname{Monino}}
|
|
\email{emonino@irsamc.ups-tlse.fr}
|
|
\affiliation{\LCPQ}
|
|
\author{Martial \surname{Boggio-Pasqua}}
|
|
\affiliation{\LCPQ}
|
|
\author{Anthony \surname{Scemama}}
|
|
\affiliation{\LCPQ}
|
|
\author{Denis \surname{Jacquemin}}
|
|
\affiliation{\CEISAM}
|
|
\author{Pierre-Fran\c{c}ois \surname{Loos}}
|
|
\email{loos@irsamc.ups-tlse.fr}
|
|
\affiliation{\LCPQ}
|
|
|
|
\maketitle
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\section{Geometries}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
Below, we provide the Cartesian coordinates (in \si{\angstrom}) of the geometries that are employed in this work.
|
|
|
|
\begin{itemize}
|
|
\item {\Dtwo} rectangular equilibrium geometry of the {\oneAg} ground state computed at the CASPT2(12,12)/aug-cc-pVTZ level:
|
|
\begin{verbatim}
|
|
C 0.0000000000 -0.6769380253 -0.7827569236
|
|
C 0.0000000000 -0.6769380253 0.7827569236
|
|
C 0.0000000000 0.6769380253 0.7827569236
|
|
C 0.0000000000 0.6769380253 -0.7827569236
|
|
H 0.0000000000 -1.4379809006 -1.5441628360
|
|
H 0.0000000000 -1.4379809006 1.5441628360
|
|
H 0.0000000000 1.4379809006 1.5441628360
|
|
H 0.0000000000 1.4379809006 -1.5441628360
|
|
\end{verbatim}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\item {\Dfour} square planar equilibrium geometry of the {\sBoneg} ground state computed at the CASPT2(12,12)/aug-cc-pVTZ level:
|
|
\begin{verbatim}
|
|
C 1.0248323754 0.0000000000 0.0000000000
|
|
C 0.0000000000 -1.0248323754 0.0000000000
|
|
C -1.0248323754 0.0000000000 0.0000000000
|
|
C 0.0000000000 1.0248323754 0.0000000000
|
|
H 2.1005277359 0.0000000000 0.0000000000
|
|
H 0.0000000000 -2.1005277359 0.0000000000
|
|
H -2.1005277359 0.0000000000 0.0000000000
|
|
H 0.0000000000 2.1005277359 0.0000000000
|
|
\end{verbatim}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\item {\Dtwo} rectangular equilibrium geometry of the {\oneAg} ground state computed at the CC3/aug-cc-pVTZ level:
|
|
\begin{verbatim}
|
|
C -0.78248546 -0.67208001 0.00000000
|
|
C 0.78248546 -0.67208001 0.00000000
|
|
C -0.78248546 0.67208001 0.00000000
|
|
C 0.78248546 0.67208001 0.00000000
|
|
H -1.54227765 -1.43404123 -0.00000000
|
|
H 1.54227765 -1.43404123 0.00000000
|
|
H -1.54227765 1.43404123 0.00000000
|
|
H 1.54227765 1.43404123 -0.00000000
|
|
\end{verbatim}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\item {\Dfour} square planar equilibrium geometry of the {\Atwog} state computed at the (RO)-CCSD(T)/aug-cc-pVTZ level:
|
|
\begin{verbatim}
|
|
C 0.000000 1.017702 0.000000
|
|
C 1.017702 -0.000000 0.000000
|
|
C -1.017702 0.000000 0.000000
|
|
C -0.000000 -1.017702 0.000000
|
|
H 0.000000 2.092429 0.000000
|
|
H 2.092429 -0.000000 0.000000
|
|
H -0.000000 -2.092429 0.000000
|
|
H -2.092429 0.000000 0.000000
|
|
\end{verbatim}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\end{itemize}
|
|
|
|
%\begin{squeezetable}
|
|
\begin{table*}
|
|
\caption{Energy differences between the states computed with various methods and the reference TBE values.
|
|
Note that AB stands for the automerization barrier and is reported in \si{\kcalmol}.
|
|
The numbers reported in parenthesis are the percentage of single excitations involved in the transition ($\%T_1$) calculated at the CC3/aug-cc-pVTZ level.
|
|
The values between square brackets have been obtained by extrapolation via the procedure described in the corresponding footnote.}
|
|
%\hl{On which geoms ? You give 2 pairs on previous page, but we are not sure which one are used here}}
|
|
\label{tab:TBE}
|
|
\begin{ruledtabular}
|
|
\begin{tabular}{lrrrrrrr}
|
|
%\begin{tabular}{*{1}{*{8}{l}}}
|
|
& &\mc{3}{c}{{\Dtwo} excitation energies (eV)} & \mc{3}{c}{{\Dfour} excitation energies (eV)} \\
|
|
\cline{3-5} \cline{6-8}
|
|
Method & AB & {\tBoneg}(99\%) & {\sBoneg}(95\%)& {\twoAg}(1\%) & {\Atwog} & {\Aoneg} & {\Btwog} \\
|
|
\hline
|
|
SF-TD-B3LYP & $10.41$ & \alert{$0.270$} & $-0.926$ & $-0.050$ & $-0.164$ & $-1.028$ & $-1.316$ \\
|
|
SF-TD-PBE0 & $8.95$ & \alert{$0.249$} & $-0.829$ & $0.043$ & $-0.163$ & $-0.903$ &$-1.172$ \\
|
|
SF-TD-BH\&HLYP & $3.79$ & \alert{$0.107$} & $-0.393$ & $0.454$ & $-0.099$ & $-0.251$ & $-0.418$ \\
|
|
SF-TD-M06-2X & $1.42$ & \alert{$0.029$} & $-0.354$ & $0.319$ & $-0.066$ & $-0.097$ & $-0.247$ \\
|
|
SF-TD-CAM-B3LYP & $9.90$ & \alert{$0.309$} & $-0.807$ &$0.100$ & $-0.134$ & $-0.920$ & $-1.185$\\
|
|
SF-TD-$\omega $B97X-V & $10.01$ & \alert{$0.364$} & $-0.774$ & $0.175$ & $-0.118$ & $-0.928$ & $-1.187$ \\
|
|
SF-TD-LC-$\omega $PBE08 & $10.81$ & \alert{$0.464$} & $-0.710$ & $0.310$ & $-0.086$ & $-0.939$ & $-1.191$ \\
|
|
SF-TD-M11 & $2.29$ & \alert{$0.126$} & $-0.474$ & $0.262$ & $-0.063$ & $-0.312$ & $-0.490$ \\[0.1cm]
|
|
SF-ADC(2)-s & $-0.30$ & \alert{$0.098$} & $-0.026$ & $0.093$ & $0.112$ & $0.112$ & $-0.005$ \\
|
|
SF-ADC(2)-x & $1.44$ & \alert{$0.106$} & $-0.094$ & $-0.335$ & $0.068$ & $-0.409$ & $-0.118$ \\
|
|
SF-ADC(2.5) & $0.18$ & \alert{$0.042$} & $0.006$ &$0.140$ & $0.024$ & $0.094$ & $0.000$ \\
|
|
SF-ADC(3) & $0.65$ & \alert{$-0.014$} & $0.037$ & $0.186$ & $-0.065$ & $0.075$ & $0.004$ \\
|
|
\alert{EOM-SF-CCSD} & \alert{$-1.53$} & \alert{$0.176$} & \alert{$0.168$} & \alert{$0.207$} & \alert{$0.210$} & \alert{$0.268$} & \alert{$0.211$} \\[0.1cm]
|
|
CASSCF(4,4) & $-1.55$ & \alert{$0.237$} & $1.421$ & $0.403$& $0.290$ & $0.734$ & $1.575$ \\
|
|
CASPT2(4,4) & $-1.16$ & \alert{$-0.021$} & $-0.202$ & $0.034$ & $-0.016$ & $0.006$ & $-0.214$ \\
|
|
%XMS-CASPT2(4,4) & & & & $-0.035$ & & & \\
|
|
SC-NEVPT2(4,4) & $0.30$ & \alert{$-0.054$} & $-0.703$ & $0.070$ & $-0.120$ & $-0.072$ & $-0.794$ \\
|
|
PC-NEVPT2(4,4) & $0.31$ & \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]
|
|
CASSCF(12,12) & $2.66$ & \alert{$0.253$} & $0.719$ & $0.179$ & $0.226$ & $0.443$ & $0.785$ \\
|
|
CASPT2(12,12) & $-0.42$& \alert{$0.047$} & $0.058$ & $0.005$ & $0.039$ & $0.038$ & $0.077$ \\
|
|
%XMS-CASPT2(12,12) & & & & $-0.090$ & & & \\
|
|
SC-NEVPT2(12,12) & $-0.64$ & \alert{$0.068$} & $0.063$ & $0.048$ & $0.021$ & $0.046$ & $0.043$ \\
|
|
PC-NEVPT2(12,12) & $-0.65$ & \alert{$0.029$} & $-0.062$ & $0.018$ & $-0.013$ & $-0.024$ & $-0.093$ \\[0.1cm]
|
|
CCSD & $0.95$ & \alert{$-0.116$} & $0.067$ & & $-0.059$ & $0.100$ & \\
|
|
CC3 & $-1.05$ & \alert{$-0.031$} & $-0.006$ & $0.739$ & & $0.162$ & $0.871$ \\
|
|
CCSDT & $-0.25$ & \alert{$-0.022$} & $0.014$ & $0.391$ & $0.005$ & $0.131$ & $0.688$ \\
|
|
CC4 & $-0.11$ & \alert{$0.000$} & $0.003$ & $0.105$ & & $0.011$ & $-0.013$ \\
|
|
CCSDTQ & $0.00$ & & $0.000$ & $0.000$ & $0.000$ & $0.000$ & $0.000$ \\[0.1cm]
|
|
%CIPSI & & $-0.001\pm 0.030$ & $0.017\pm 0.035$ & $-0.120\pm 0.090$ & $0.025\pm 0.029$ & $0.130\pm 0.050$ & \\
|
|
\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] \\
|
|
& $10.35$\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] \\
|
|
& $7.48$\fnm[8]& $1.654$\fnm[8] & $3.416$\fnm[8] & $4.360$\fnm[8] & $0.369$\fnm[8] & $1.824$\fnm[8] & $2.143$\fnm[8] \\
|
|
& & \alert{$1.403$}\fnm[9] & \alert{$3.120$}\fnm[9] & \alert{$4.127$}\fnm[9] & \alert{$0.023$}\fnm[9] & \alert{$1.406$}\fnm[9] & \alert{$1.751$}\fnm[9] \\
|
|
& & & & & \alert{$0.062$}\fnm[10] & &\\
|
|
& & & & & \alert{$0.219$}\fnm[11] & & \\
|
|
& $7.5$\fnm[12] & $1.654$\fnm[12] & $3.416$\fnm[12] & $4.360$\fnm[12] & $0.369$\fnm[12] & $1.824$\fnm[12] & $2.143$\fnm[12]\\
|
|
& $9.4$\fnm[13] & $1.516$\fnm[13] & $3.260$\fnm[13] & $4.205$\fnm[13] & $0.163$\fnm[13] & $1.530$\fnm[13] & $1.921$\fnm[13]\\
|
|
& $9.9$\fnm[14] & $1.475$\fnm[14] & $3.215$\fnm[14] & $4.176$\fnm[14] & $0.098$\fnm[14] & $1.456$\fnm[14] & $1.853$\fnm[14]\\
|
|
\end{tabular}
|
|
|
|
\end{ruledtabular}
|
|
\fnt[1]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.}
|
|
\fnt[2]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.}
|
|
\fnt[3]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.}
|
|
\fnt[4]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.}
|
|
\fnt[5]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-s/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
|
|
\fnt[6]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(2)-x/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
|
|
\fnt[7]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the SF-ADC(3)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
|
|
\fnt[8]{Value obtained from Ref.~\onlinecite{Manohar_2008} at the EOM-SF-CCSD/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
|
|
\fnt[9]{Value obtained from Ref.~\onlinecite{Gulania_2021} at the EOM-DEA-CCSD/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
|
|
\fnt[10]{Value obtained from Ref.~\onlinecite{Ajala_2017} at the DEA-EOM-CC(3p-1h)/cc-pVDZ level with the geometry obtained at the CCSD/cc-pVDZ level.}
|
|
\fnt[11]{Value obtained from Ref.~\onlinecite{Ajala_2017} at the DEA-EOM-CC(4p-2h)/cc-pVDZ level with the geometry obtained at the CCSD/cc-pVDZ level.}
|
|
\fnt[12]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the EOM-SF-CCSD/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
|
|
\fnt[13]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the EOM-SF-CCSD(fT)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
|
|
\fnt[14]{Value obtained from Ref.~\onlinecite{Lefrancois_2015} at the EOM-SF-CCSD(dT)/cc-pVTZ level with the geometry obtained at the CCSD(T)/cc-pVTZ level.}
|
|
\end{table*}
|
|
%\end{squeezetable}
|
|
|
|
|
|
%%% %%% %%% %%%
|
|
\begin{table}
|
|
\caption{Automerization energy (in \si{\kcalmol}) of CBD computed at various levels of theory.}
|
|
% \label{}
|
|
\begin{ruledtabular}
|
|
\begin{tabular}{lcr}
|
|
% & \mc{4}{c}{Basis sets} \\
|
|
% \cline{2-5}
|
|
Level of theory & Automerization barrier & Reference \\
|
|
& (\kcalmol) & \\
|
|
\hline
|
|
CCSDTQ/aug-cc-pVTZ & $8.93$ & This work \\
|
|
ic-MRCISD+Q/cc-pVTZ & $8.93$ & Ref.~\onlinecite{Zhang_2019}\\
|
|
Mk-MRCCSD/cc-pVTZ & $10.09$ & Ref.~\onlinecite{Zhang_2019}\\
|
|
Mk-MRCCSD(T)/cc-pVTZ & $8.56$ & Ref.~\onlinecite{Zhang_2019}\\
|
|
SUCCSD/cc-pVTZ & $8.7$ & Ref.~\onlinecite{Li_2009}\\
|
|
MkCCSD/cc-pVTZ & $9.6$ & Ref.~\onlinecite{Li_2009}\\
|
|
RMRCCSD(T)/cc-pVTZ & $9.5$ & Ref.~\onlinecite{Li_2009}\\
|
|
MRCISD/cc-pVTZ & $8.4$ & Ref.~\onlinecite{Eckert-Maksic_2006}\\
|
|
MRCISD + Q/cc-pVTZ & $8.8$ & Ref.~\onlinecite{Eckert-Maksic_2006}\\
|
|
MRAQCC/cc-pVTZ & $8.9$ & Ref.~\onlinecite{Eckert-Maksic_2006}\\
|
|
CCSDt/cc-pVTZ & $9.5$ & Ref.~\onlinecite{Shen_2012}\\
|
|
CCSD(T)-h/cc-pVTZ & $6.8$ & Ref.~\onlinecite{Shen_2012}\\
|
|
CC(t;3)/cc-pVTZ & $10.0$ & Ref.~\onlinecite{Shen_2012}\\
|
|
\alert{ CC(P;Q)/cc-pVDZ} &\alert{$8.65$} & Ref.~\onlinecite{Gururangan_2021}\\
|
|
\end{tabular}
|
|
\end{ruledtabular}
|
|
\end{table}
|
|
%%% %%% %%% %%%
|
|
|
|
|
|
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\begin{table}
|
|
\caption{$\expval*{S^2}$ values for the different excited states computed at the SF-TD-DFT/aug-cc-pVTZ level for the {\Dtwo} and {\Dfour} structures.}
|
|
%\hl{same comment as for Table I}
|
|
% \label{tab:Ssquare}
|
|
\begin{ruledtabular}
|
|
\begin{tabular}{lrrrrrr}
|
|
|
|
&\mc{3}{c}{$\expval*{S^2}$ for {\Dtwo} geometry} & \mc{3}{c}{{$\expval*{S^2}$ for {\Dfour} geometry}} \\
|
|
\cline{2-4} \cline{5-7}
|
|
Method & {\tBoneg} & {\sBoneg} & {\twoAg} & {\Atwog} & {\Aoneg} & {\Btwog} \\
|
|
\hline
|
|
SF-TD-B3LYP
|
|
& $1.989$ & $0.030$ & $0.017$ & $2.007$ & $0.014$ & $0.012$\\[0.1cm]
|
|
|
|
SF-TD-PBE0
|
|
& $2.001$ & $0.021$ & $0.019$ & $2.009$ & $0.018$ & $0.012$ \\[0.1cm]
|
|
|
|
SF-TD-BH\&HLYP
|
|
& $2.017$ & $0.026$ & $0.041$ & $2.020$ & $0.021$ & $0.018$\\[0.1cm]
|
|
|
|
SF-TD-M06-2X
|
|
& $2.014$ & $0.017$ & $0.040$ & $2.014$ & $0.015$ & $0.012$\\[0.1cm]
|
|
|
|
SF-TD-CAM-B3LYP
|
|
& $1.990$ & $0.033$ & $0.024$ & $2.008$ & $0.013$ & $0.012$\\[0.1cm]
|
|
|
|
SF-TD-$\omega$B97X-V
|
|
& $1.986$ & $0.035$ & $0.024$ & $2.008$ & $0.012$ & $0.010$\\[0.1cm]
|
|
|
|
SF-TD-LC-$\omega $PBE08
|
|
& $1.984$ & $0.044$ & $0.031$ & $2.012$ & $0.015$ & $0.012$\\[0.1cm]
|
|
|
|
SF-TD-M11
|
|
& $2.011$ & $0.023$ & $0.045$ & $2.012$ & $0.016$ & $0.014$\\
|
|
|
|
\end{tabular}
|
|
\end{ruledtabular}
|
|
\end{table}
|
|
%%% %%% %%% %%%
|
|
\clearpage
|
|
%%%%%%%%%%%%%%%%%%%%%%%%
|
|
|
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\bibliography{CBD}
|
|
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
|
|
\end{document}
|