4172 lines
174 KiB
Mathematica
4172 lines
174 KiB
Mathematica
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\\begin{tabular}{|*{1}{*{5}{|l}|}|}
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|
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$\\text{CC3}$ & $\\text{6-31+G(d)}$ & $1.42$ & $3.341$ & $4.658$ \\\\
|
||
|
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.396$ & $3.158$ & $4.711$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.402$ & $3.119$ & $4.777$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.409$ & $3.113$ & $4.774$ \\\\
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$\\text{CCSDT}$ & $\\text{6-31+G(d)}$ & $1.442$ & $3.357$ & $4.311$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.411$ & $3.175$ & $4.327$ \\\\
|
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|
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.411$ & $3.139$ & $4.429$ \\\\
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$\\text{CC4}$ & $\\text{6-31+G(d)}$ & $\\text{}$ & $3.343$ & $4.067$ \\\\
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||
|
|
$\\text{CC4}$ & $\\text{aug-cc-pVDZ}$ & $\\text{}$ & $3.164$ & $4.041$ \\\\
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||
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$\\text{CCSDTQ}$ & $\\text{6-31+G(d)}$ & $\\text{}$ & $3.34$ & $4.073$ \\\\
|
||
|
|
$\\text{SA2-CASSCF(4,4)}$ & $\\text{6-31+G(d)}$ & $1.662$ & $4.657$ & $4.439$ \
|
||
|
|
\\\\
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||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.672$ & $4.563$ & $4.448$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.67$ & $4.546$ & $4.441$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.671$ & $4.549$ & $4.44$ \\\\
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$\\text{CASPT2(4,4)}$ & $\\text{6-31+G(d)}$ & $1.44$ & $3.162$ & $4.115$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.414$ & $2.971$ & $4.068$ \\\\
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|
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.412$ & $2.923$ & $4.072$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.417$ & $2.911$ & $4.081$ \\\\
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$\\text{XMS-CASPT2(4,4)}$ & $\\text{6-31+G(d)}$ & $\\text{}$ & $\\text{}$ & \
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|
$4.151$ \\\\
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|
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $\\text{}$ & $\\text{}$ & $4.105$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $\\text{}$ & $\\text{}$ & $4.114$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $\\text{}$ & $\\text{}$ & $4.125$ \\\\
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$\\text{SC-NEVPT2(4,4)}$ & $\\text{6-31+G(d)}$ & $1.407$ & $2.707$ & $4.145$ \
|
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|
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\\\\
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|
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.381$ & $2.479$ & $4.109$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.379$ & $2.422$ & $4.108$ \\\\
|
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.384$ & $2.408$ & $4.125$ \\\\
|
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$\\text{PC-NEVPT2(4,4)}$ & $\\text{6-31+G(d)}$ & $1.409$ & $2.652$ & $4.12$ \
|
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|
|
\\\\
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|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.384$ & $2.424$ & $4.084$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.382$ & $2.368$ & $4.083$ \\\\
|
||
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.387$ & $2.353$ & $4.091$ \\\\
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$\\text{MRCI(4,4)}$ & $\\text{6-31+G(d)}$ & $1.564$ & $3.802$ & $4.265$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.558$ & $3.67$ & $4.254$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.568$ & $3.678$ & $4.27$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.574$ & $3.681$ & $4.28$ \\\\
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$\\text{SA2-CASSCF(12,12)}$ & $\\text{6-31+G(d)}$ & $1.675$ & $3.924$ & \
|
||
|
|
$4.22$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.685$ & $3.856$ & $4.221$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.686$ & $3.844$ & $4.217$ \\\\
|
||
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|
$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.687$ & $3.846$ & $4.216$ \\\\
|
||
|
|
$\\text{CASPT2(12,12)}$ & $\\text{6-31+G(d)}$ & $1.508$ & $3.407$ & $4.099$ \
|
||
|
|
\\\\
|
||
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|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.489$ & $3.256$ & $4.044$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.48$ & $3.183$ & $4.043$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.482$ & $3.163$ & $4.047$ \\\\
|
||
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$\\text{XMS-CASPT2(12,12)}$ & $\\text{6-31+G(d)}$ & $\\text{}$ & $\\text{}$ & \
|
||
|
|
$4.111$ \\\\
|
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|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $\\text{}$ & $\\text{}$ & $4.056$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $\\text{}$ & $\\text{}$ & $4.059$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $\\text{}$ & $\\text{}$ & $4.065$ \\\\
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$\\text{SC-NEVPT2(12,12)}$ & $\\text{6-31+G(d)}$ & $1.522$ & $3.409$ & $4.13$ \
|
||
|
|
\\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.511$ & $3.266$ & $4.093$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.501$ & $3.188$ & $4.086$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.503$ & $3.167$ & $4.088$ \\\\
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$\\text{PC-NEVPT2(12,12)}$ & $\\text{6-31+G(d)}$ & $1.487$ & $3.296$ & \
|
||
|
|
$4.103$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.472$ & $3.141$ & $4.064$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.462$ & $3.063$ & $4.056$ \\\\
|
||
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|
$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.464$ & $3.043$ & $4.059$ \\\\
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$\\text{MRCI(12,12)}$ & $\\text{6-31+G(d)}$ & $\\text{}$ & $\\text{}$ & \
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||
|
|
$4.125$ \\\\
|
||
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$\\text{CIPSI}$ & $\\text{6-31+G(d)}$ & $1.486\\pm 0.005$ & $3.348\\pm 0.024$ \
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||
|
|
& $4.084\\pm 0.012$ \\\\
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||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.458\\pm 0.009$ & $3.187\\pm 0.035$ & \
|
||
|
|
$4.04\\pm 0.04$ \\\\
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||
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|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.461\\pm 0.030$ & $3.142\\pm 0.035$ & \
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$4.03\\pm 0.09$ \\\\
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\\begin{tabular}{|*{1}{*{5}{|l}|}|}
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$\\text{SF-CIS}$ & $\\text{6-31+G(d)}$ & $1.5145$ & $3.8544$ & $5.379$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.4873$ & $3.7208$ & $5.3483$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.4721$ & $3.7012$ & $5.3421$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.4712$ & $3.7015$ & $5.3423$ \\\\
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$\\text{SF-TD-B3LYP}$ & $\\text{6-31+G(d)}$ & $1.7061$ & $2.2108$ & $3.9931$ \
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\\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.7056$ & $2.2038$ & $3.9925$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.7027$ & $2.1989$ & $3.988$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.7031$ & $2.1994$ & $3.9888$ \\\\
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$\\text{SF-TD-PBE0}$ & $\\text{6-31+G(d)}$ & $1.6869$ & $2.3138$ & $4.0892$ \
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\\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.6844$ & $2.3012$ & $4.0849$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.6818$ & $2.296$ & $4.0814$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.6818$ & $2.2962$ & $4.0788$ \\\\
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$\\text{SF-TD-BHHLYP}$ & $\\text{6-31+G(d)}$ & $1.5521$ & $2.7791$ & $4.4283$ \
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|
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\\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.5465$ & $2.7435$ & $4.4217$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.5402$ & $2.7317$ & $4.4925$ \\\\
|
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|
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.54$ & $2.7322$ & $4.4149$ \\\\
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$\\text{SF-TD-M06-2X}$ & $\\text{6-31+G(d)}$ & $1.4771$ & $2.8352$ & $4.3781$ \
|
||
|
|
\\\\
|
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|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.4669$ & $2.7847$ & $4.3596$ \\\\
|
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|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.4617$ & $2.7709$ & $4.357$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.4582$ & $2.7706$ & $4.3521$ \\\\
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$\\text{SF-TD-CAM-B3LYP}$ & $\\text{6-31+G(d)}$ & $1.7499$ & $2.3365$ & \
|
||
|
|
$3.3148$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.7447$ & $2.3227$ & $4.1403$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.7425$ & $2.3182$ & $4.1379$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.7426$ & $2.3185$ & $4.1383$ \\\\
|
||
|
|
$\\text{SF-TD-$\\omega $B97X-V}$ & $\\text{6-31+G(d)}$ & $1.8105$ & $2.3768$ \
|
||
|
|
& $4.2199$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.7998$ & $2.3559$ & $4.2166$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.7968$ & $2.3511$ & $4.2128$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.7968$ & $2.3513$ & $4.2129$ \\\\
|
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$\\text{SF-TD-M11}$ & $\\text{6-31+G(d)}$ & $1.5663$ & $2.6868$ & $4.2919$ \\\\
|
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|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.5458$ & $2.64$ & $4.2672$ \\\\
|
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|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.5591$ & $2.651$ & $4.3001$ \\\\
|
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.5572$ & $2.6501$ & $4.2986$ \\\\
|
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$\\text{SF-TD-LC-$\\omega $PBE08}$ & $\\text{6-31+G(d)}$ & $1.9173$ & \
|
||
|
|
$2.4452$ & $4.3528$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.897$ & $2.4147$ & $4.3455$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.8967$ & $2.4145$ & $4.3479$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.8966$ & $2.4145$ & $4.3478$ \\\\
|
||
|
|
$\\text{SF-TD-B2PLYP}$ & $\\text{6-31+G(d)}$ & $1.5375$ & $2.827$ & $4.462$ \
|
||
|
|
\\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.5313$ & $2.788$ & $4.4554$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.5246$ & $2.7759$ & $4.4482$ \\\\
|
||
|
|
$\\text{SF-ADC(2)-s}$ & $\\text{6-31+G(d)}$ & $1.57741$ & $3.30337$ & \
|
||
|
|
$4.19624$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.51278$ & $3.11616$ & $\\text{Null}$ \
|
||
|
|
\\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.53065$ & $3.09867$ & $4.13071$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $1.54383$ & $3.10056$ & $4.14023$ \\\\
|
||
|
|
$\\text{SF-ADC(2)-x}$ & $\\text{6-31+G(d)}$ & $1.55745$ & $3.23201$ & \
|
||
|
|
$3.72754$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.52387$ & $3.03924$ & $3.6806$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.53938$ & $3.03131$ & $3.70335$ \\\\
|
||
|
|
$\\text{SF-ADC(3)}$ & $\\text{6-31+G(d)}$ & $1.4349$ & $3.3515$ & $4.24231$ \
|
||
|
|
\\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.42183$ & $3.17961$ & $4.20806$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.41885$ & $3.16193$ & $4.22351$ \\\\
|
||
|
|
$\\text{SF-EOM-CCSD}$ & $\\text{6-31+G(d)}$ & $1.6628$ & $3.5152$ & $4.2754$ \
|
||
|
|
\\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.6106$ & $3.3147$ & $3.856$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $1.6091$ & $3.293$ & $4.245$ \\\\
|
||
|
|
$\\text{SF-EOM-CC(2,3)}$ & $\\text{6-31+G(d)}$ & $1.4905$ & $3.3327$ & \
|
||
|
|
$4.0607$ \\\\
|
||
|
|
$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $1.464$ & $3.1561$ & $4.0271$ \\\\
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$\\text{CCSD}$ & $\\text{6-31+G(d)}$ & $0.148$ & $1.788$ & $\\text{}$ \\\\
|
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.1$ & $1.65$ & $\\text{}$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.085$ & $1.6$ & $\\text{}$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.084$ & $1.588$ & $\\text{}$ \\\\
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$\\text{CC3}$ & $\\text{6-31+G(d)}$ & $\\text{}$ & $1.809$ & $2.836$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $\\text{}$ & $1.695$ & $2.646$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $\\text{}$ & $1.662$ & $2.72$ \\\\
|
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$\\text{CCSDT}$ & $\\text{6-31+G(d)}$ & $0.21$ & $1.751$ & $2.565$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.165$ & $1.659$ & $2.45$ \\\\
|
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|
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.149$ & $1.631$ & $2.537$ \\\\
|
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$\\text{CC4}$ & $\\text{6-31+G(d)}$ & $\\text{}$ & $1.604$ & $2.121$ \\\\
|
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|
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $\\text{}$ & $1.539$ & $1.934$ \\\\
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$\\text{CCSDTQ}$ & $\\text{6-31+G(d)}$ & $0.205$ & $1.593$ & $2.134$ \\\\
|
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$\\text{SA2-CASSCF(4,4)}$ & $\\text{6-31+G(d)}$ & $0.447$ & $2.257$ & $3.549$ \
|
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|
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\\\\
|
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.438$ & $2.24$ & $3.443$ \\\\
|
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|
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.434$ & $2.234$ & $3.424$ \\\\
|
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.435$ & $2.235$ & $3.427$ \\\\
|
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$\\text{CASPT2(4,4)}$ & $\\text{6-31+G(d)}$ & $0.176$ & $1.588$ & $1.899$ \
|
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|
|
\\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.137$ & $1.54$ & $1.708$ \\\\
|
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.128$ & $1.506$ & $1.635$ \\\\
|
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.128$ & $1.498$ & $1.612$ \\\\
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$\\text{SC-NEVPT2(4,4)}$ & $\\text{6-31+G(d)}$ & $0.083$ & $1.52$ & $1.38$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.037$ & $1.465$ & $1.14$ \\\\
|
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|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.024$ & $1.428$ & $1.055$ \\\\
|
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|
|
$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.024$ & $1.42$ & $1.03$ \\\\
|
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$\\text{PC-NEVPT2(4,4)}$ & $\\text{6-31+G(d)}$ & $0.085$ & $1.496$ & $1.329$ \
|
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|
|
\\\\
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|
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.039$ & $1.44$ & $1.088$ \\\\
|
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|
|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.026$ & $1.403$ & $1.003$ \\\\
|
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.026$ & $1.395$ & $0.977$ \\\\
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$\\text{MRCI(4,4)}$ & $\\text{6-31+G(d)}$ & $0.297$ & $1.861$ & $2.571$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.273$ & $1.823$ & $2.419$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.271$ & $1.824$ & $2.415$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.273$ & $1.825$ & $2.413$ \\\\
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$\\text{SA2-CASSCF(12,12)}$ & $\\text{6-31+G(d)}$ & $0.386$ & $1.974$ & \
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$2.736$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.374$ & $1.947$ & $2.649$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.37$ & $1.943$ & $2.634$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.371$ & $1.945$ & $2.637$ \\\\
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$\\text{CASPT2(12,12)}$ & $\\text{6-31+G(d)}$ & $0.235$ & $1.635$ & $2.17$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.203$ & $1.588$ & $2.015$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.183$ & $1.538$ & $1.926$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.179$ & $1.522$ & $1.898$ \\\\
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$\\text{SC-NEVPT2(12,12)}$ & $\\text{6-31+G(d)}$ & $0.218$ & $1.644$ & \
|
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|
$2.143$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.189$ & $1.6$ & $1.991$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.165$ & $1.546$ & $1.892$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.16$ & $1.529$ & $1.862$ \\\\
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$\\text{PC-NEVPT2(12,12)}$ & $\\text{6-31+G(d)}$ & $0.189$ & $1.579$ & $2.02$ \
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|
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\\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.156$ & $1.53$ & $1.854$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.131$ & $1.476$ & $1.756$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.126$ & $1.46$ & $1.727$ \\\\
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$\\text{CIPSI}$ & $\\text{6-31+G(d)}$ & $0.2010\\pm 0.0030$ & $1.602\\pm \
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|
0.007$ & $2.13\\pm 0.04$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.1570\\pm 0.0030$ & $1.587\\pm 0.005$ \
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& $2.102\\pm 0.027$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.169\\pm 0.029$ & $1.63\\pm 0.05$ & \
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$\\text{}$ \\\\
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$\\text{CASSCF(12,12)}$ & $10.19$ & $10.75$ & $11.59$ & $11.62$ \\\\
|
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$\\text{CASPT2(12,12)}$ & $7.24$ & $7.53$ & $8.51$ & $8.71$ \\\\
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$\\text{NEVPT2(12,12)}$ & $7.12$ & $7.33$ & $8.28$ & $8.49$ \\\\
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$\\text{CCSD}$ & $8.31$ & $8.8$ & $9.88$ & $10.1$ \\\\
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$\\text{CC3}$ & $6.59$ & $6.89$ & $7.88$ & $8.06$ \\\\
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$\\text{CC4}$ & $7.4$ & $7.78$ & $\\text{}$ & $\\text{}$ \\\\
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$\\text{CCSDTQ}$ & $7.51$ & $\\text{}$ & $\\text{}$ & $\\text{}$ \\\\
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$\\text{CIPSI}$ & $7.91\\pm 0.21$ & $8.58\\pm 0.14$ & $\\text{}$ & $\\text{}$ \
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\\\\
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$\\text{SF-CIS}$ & $\\text{6-31+G(d)}$ & $0.355$ & $2.742$ & $3.101$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.318$ & $2.593$ & $3.052$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.305$ & $2.576$ & $3.053$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $-0.019$ & $0.477$ & $0.536$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $-0.020$ & $0.472$ & $0.533$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $-0.020$ & $0.473$ & $0.533$ \\\\
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\\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $-0.016$ & $0.602$ & $0.680$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $-0.019$ & $0.597$ & $0.677$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $-0.018$ & $0.597$ & $0.677$ \\\\
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$\\text{SF-TD-BHHLYP}$ & $\\text{6-31+G(d)}$ & $0.064$ & $1.305$ & $1.458$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.051$ & $1.260$ & $1.437$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.045$ & $1.249$ & $1.431$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.046$ & $1.250$ & $1.432$ \\\\
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$\\text{SF-TD-M06-2X}$ & $\\text{6-31+G(d)}$ & $0.102$ & $1.476$ & $1.640$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.086$ & $1.419$ & $1.611$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.078$ & $1.403$ & $1.602$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.079$ & $1.408$ & $1.607$ \\\\
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$\\text{SF-TD-CAM-B3LYP}$ & $\\text{6-31+G(d)}$ & $0.021$ & $0.603$ & $0.672$ \
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\\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.012$ & $0.585$ & $0.666$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.010$ & $0.580$ & $0.664$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.010$ & $0.580$ & $0.664$ \\\\
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$\\text{SF-TD-$\\omega $B97X-V}$ & $\\text{6-31+G(d)}$ & $0.040$ & $0.600$ & \
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|
$0.670$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.029$ & $0.576$ & $0.664$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.026$ & $0.572$ & $0.662$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.026$ & $0.572$ & $0.662$ \\\\
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$\\text{SF-TD-M11}$ & $\\text{6-31+G(d)}$ & $0.102$ & $1.236$ & $1.374$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.087$ & $1.196$ & $1.362$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.081$ & $1.188$ & $1.359$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.080$ & $1.185$ & $1.357$ \\\\
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$\\text{SF-TD-LC-$\\omega $PBE08}$ & $\\text{6-31+G(d)}$ & $0.078$ & $0.593$ \
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& $0.663$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.060$ & $0.563$ & $0.659$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.058$ & $0.561$ & $0.658$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVQZ}$ & $0.058$ & $0.561$ & $0.659$ \\\\
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$\\text{SF-ADC(2)-s}$ & $\\text{6-31+G(d)}$ & $0.345$ & $1.760$ & $2.096$ \
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||
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\\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.269$ & $1.656$ & $1.894$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.256$ & $1.612$ & $1.844$ \\\\
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$\\text{SF-ADC(2)-x}$ & $\\text{6-31+G(d)}$ & $0.264$ & $1.181$ & $1.972$ \
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|
\\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.216$ & $1.107$ & $1.760$ \\\\
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|
$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.212$ & $1.091$ & $1.731$ \\\\
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$\\text{SF-ADC(3)}$ & $\\text{6-31+G(d)}$ & $0.123$ & $1.650$ & $2.078$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVDZ}$ & $0.088$ & $1.571$ & $1.878$ \\\\
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$\\text{}$ & $\\text{aug-cc-pVTZ}$ & $0.079$ & $1.575$ & $1.853$ \\\\
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$\\text{SF-TD-B3LYP}$ & $10.3586$ \\\\
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$\\text{SF-TD-PBE0}$ & $8.90341$ \\\\
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$\\text{SF-TD-BHHLYP}$ & $3.74373$ \\\\
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Cell["\<\
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\\begin{tabular}{|*{1}{*{8}{|l}|}|}
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||
|
|
$\\text{SF-TD-B3LYP}$ & $10.41$ & $0.270$ & $-0.926$ & $-0.050$ & $-0.164$ & \
|
||
|
|
$-1.028$ & $-1.316$ \\\\
|
||
|
|
$\\text{SF-TD-PBE0}$ & $8.95$ & $0.249$ & $-0.829$ & $0.043$ & $-0.163$ & \
|
||
|
|
$-0.903$ & $-1.172$ \\\\
|
||
|
|
$\\text{SF-TD-BHHLYP}$ & $3.79$ & $0.107$ & $-0.393$ & $0.454$ & $-0.099$ & \
|
||
|
|
$-0.251$ & $-0.418$ \\\\
|
||
|
|
$\\text{SF-TD-M06-2X}$ & $1.42$ & $0.029$ & $-0.354$ & $0.319$ & $-0.066$ & \
|
||
|
|
$-0.097$ & $-0.247$ \\\\
|
||
|
|
$\\text{SF-TD-CAM-B3LYP}$ & $9.90$ & $0.309$ & $-0.807$ & $0.10$ & $-0.134$ & \
|
||
|
|
$-0.920$ & $-1.185$ \\\\
|
||
|
|
$\\text{SF-TD-$\\omega $B97X-V}$ & $10.01$ & $0.364$ & $-0.774$ & $0.175$ & \
|
||
|
|
$-0.118$ & $-0.928$ & $-1.187$ \\\\
|
||
|
|
$\\text{SF-TD-LC-$\\omega $PBE08}$ & $10.81$ & $0.464$ & $-0.710$ & $0.310$ & \
|
||
|
|
$-0.086$ & $-0.939$ & $-1.191$ \\\\
|
||
|
|
$\\text{SF-TD-M11}$ & $2.29$ & $0.126$ & $-0.474$ & $0.262$ & $-0.063$ & \
|
||
|
|
$-0.312$ & $-0.490$ \\\\
|
||
|
|
$\\text{SF-ADC(2)-s}$ & $-0.30$ & $0.098$ & $-0.026$ & $0.093$ & $0.112$ & \
|
||
|
|
$0.112$ & $-0.005$ \\\\
|
||
|
|
$\\text{SF-ADC(2)-x}$ & $1.44$ & $0.106$ & $-0.094$ & $-0.335$ & $0.068$ & \
|
||
|
|
$-0.409$ & $-0.118$ \\\\
|
||
|
|
$\\text{SF-ADC(2.5)}$ & $0.18$ & $0.042$ & $0.006$ & $0.140$ & $0.024$ & \
|
||
|
|
$0.094$ & $\\text{0$\\grave{ }\\grave{ }$4.}$ \\\\
|
||
|
|
$\\text{SF-ADC(3)}$ & $0.65$ & $-0.014$ & $0.037$ & $0.186$ & $-0.065$ & \
|
||
|
|
$0.075$ & $0.004$ \\\\
|
||
|
|
$\\text{EOM-SF-CCSD}$ & $-1.53$ & $0.176$ & $0.168$ & $0.207$ & $0.210$ & \
|
||
|
|
$0.268$ & $0.211$ \\\\
|
||
|
|
$\\text{SA2-CASSCF(4,4)}$ & $-1.55$ & $0.237$ & $1.421$ & $0.403$ & $0.290$ & \
|
||
|
|
$0.734$ & $1.575$ \\\\
|
||
|
|
$\\text{CASPT2(4,4)}$ & $-1.16$ & $-0.021$ & $-0.202$ & $0.034$ & $-0.016$ & \
|
||
|
|
$0.006$ & $-0.214$ \\\\
|
||
|
|
$\\text{SC-NEVPT2(4,4)}$ & $0.30$ & $-0.054$ & $-0.703$ & $0.070$ & $-0.120$ \
|
||
|
|
& $-0.072$ & $-0.794$ \\\\
|
||
|
|
$\\text{PC-NEVPT2(4,4)}$ & $0.31$ & $-0.051$ & $-0.757$ & $0.045$ & $-0.118$ \
|
||
|
|
& $-0.097$ & $-0.846$ \\\\
|
||
|
|
$\\text{MRCI(4,4)}$ & $\\text{}-8.93$ & $0.135$ & $0.553$ & $0.232$ & $0.127$ \
|
||
|
|
& $0.324$ & $0.566$ \\\\
|
||
|
|
$\\text{MRCI(4,4)+Q}$ & $\\text{}-8.93$ & $0.086$ & $0.217$ & $0.121$ & \
|
||
|
|
$0.075$ & $0.167$ & $0.205$ \\\\
|
||
|
|
$\\text{SA2-CASSCF(12,12)}$ & $2.66$ & $0.253$ & $0.719$ & $0.179$ & $0.226$ \
|
||
|
|
& $0.443$ & $0.785$ \\\\
|
||
|
|
$\\text{CASPT2(12,12)}$ & $-0.42$ & $0.047$ & $0.058$ & $0.005$ & $0.039$ & \
|
||
|
|
$0.038$ & $0.077$ \\\\
|
||
|
|
$\\text{SC-NEVPT2(12,12)}$ & $-0.64$ & $0.068$ & $0.063$ & $0.048$ & $0.021$ \
|
||
|
|
& $0.046$ & $0.043$ \\\\
|
||
|
|
$\\text{PC-NEVPT2(12,12)}$ & $-0.65$ & $0.029$ & $-0.062$ & $0.018$ & \
|
||
|
|
$-0.013$ & $-0.024$ & $-0.093$ \\\\
|
||
|
|
$\\text{CCSD}$ & $0.95$ & $-0.116$ & $0.067$ & $\\text{}-4.038$ & $-0.059$ & \
|
||
|
|
$0.100$ & $\\text{}-1.849$ \\\\
|
||
|
|
$\\text{CC3}$ & $-1.05$ & $-0.031$ & $-0.006$ & $0.739$ & $\\text{}-0.144$ & \
|
||
|
|
$0.162$ & $0.871$ \\\\
|
||
|
|
$\\text{CCSDT}$ & $-0.25$ & $-0.022$ & $0.014$ & $0.391$ & $0.005$ & $0.131$ \
|
||
|
|
& $0.688$ \\\\
|
||
|
|
$\\text{CC4}$ & $-0.11$ & $\\text{0$\\grave{ }\\grave{ }$4.}$ & $0.003$ & \
|
||
|
|
$0.105$ & $\\text{}-0.144$ & $0.011$ & $-0.013$ \\\\
|
||
|
|
$\\text{CCSDTQ}$ & $\\text{0$\\grave{ }\\grave{ }$3.}$ & $\\text{}-1.433$ & $\
|
||
|
|
\\text{0$\\grave{ }\\grave{ }$4.}$ & $\\text{0$\\grave{ }\\grave{ }$4.}$ & \
|
||
|
|
$\\text{}-0.144$ & $\\text{0$\\grave{ }\\grave{ }$4.}$ & $\\text{0$\\grave{ }\
|
||
|
|
\\grave{ }$4.}$ \\\\
|
||
|
|
$\\text{TBE}$ & $8.93$ & $1.433$ & $3.125$ & $4.038$ & $0.144$ & $1.500$ & \
|
||
|
|
$1.849$ \\\\
|
||
|
|
\\end{tabular}\
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|
|
\>", "Print",
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CellChangeTimes->{
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