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revise D4h TBE

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Pierre-Francois Loos 2022-04-08 11:39:00 +02:00
parent 01c53281c7
commit d5b7c7e79e
1 changed files with 7 additions and 7 deletions
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Manuscript/CBD.tex
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@ -772,21 +772,21 @@ CCSDT & 6-31+G(d) & $0.210$ & $1.751$ & $2.565$ \\
& aug-cc-pVTZ & $0.149$ & $1.631$ & $2.537$ \\[0.1cm] & aug-cc-pVTZ & $0.149$ & $1.631$ & $2.537$ \\[0.1cm]
CC4 & 6-31+G(d) & & $1.604$ & $2.121$ \\ CC4 & 6-31+G(d) & & $1.604$ & $2.121$ \\
& aug-cc-pVDZ & & $1.539$ & $1.934$ \\ & aug-cc-pVDZ & & $1.539$ & $1.934$ \\
& aug-cc-pVTZ & & $[1.511 ]$\fnm[1] &$[1.836 ]$\fnm[6] \\[0.1cm] & aug-cc-pVTZ & & $[1.511 ]$\fnm[1] &$[1.836 ]$\fnm[2] \\[0.1cm]
CCSDTQ & 6-31+G(d) & $0.205$ & $1.593$ & $2.134$ \\ CCSDTQ & 6-31+G(d) & $0.205$ & $1.593$ & $2.134$ \\
& aug-cc-pVDZ & $[0.160]$\fnm[2] & $[1.528 ]$\fnm[4]&$[1.947]$\fnm[4] \\ & aug-cc-pVDZ & $[0.160]$\fnm[3] & $[1.528 ]$\fnm[4]&$[1.947]$\fnm[4] \\
& aug-cc-pVTZ & $[\bf 0.144]$\fnm[3] & $[\bf 1.500 ]$\fnm[5]&$[\bf 1.849]$\fnm[5] \\ [0.1cm] & aug-cc-pVTZ & $[\bf 0.144]$\fnm[5] & $[\bf 1.500 ]$\fnm[6]&$[\bf 1.849]$\fnm[6] \\ [0.1cm]
CIPSI & 6-31+G(d) & $0.201\pm 0.003$ & $1.602\pm 0.007$ & $2.13\pm 0.04$ \\ CIPSI & 6-31+G(d) & $0.201\pm 0.003$ & $1.602\pm 0.007$ & $2.13\pm 0.04$ \\
& aug-cc-pVDZ & $0.157\pm 0.003$ & $1.587\pm 0.005$ & $2.102\pm 0.027$ \\ & aug-cc-pVDZ & $0.157\pm 0.003$ & $1.587\pm 0.005$ & $2.102\pm 0.027$ \\
& aug-cc-pVTZ & $0.17\pm 0.03$ & $1.63\pm 0.05$ & \\ & aug-cc-pVTZ & $0.17\pm 0.03$ & $1.63\pm 0.05$ & \\
\end{tabular} \end{tabular}
\end{ruledtabular} \end{ruledtabular}
\fnt[1]{Value obtained using CC4/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.} \fnt[1]{Value obtained using CC4/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.}
\fnt[2]{Value obtained using CCSDTQ/6-31+G(d) corrected by the difference between CCSDT/aug-cc-pVDZ and CCSDT/6-31+G(d).} \fnt[2]{Value obtained using CC4/aug-cc-pVDZ corrected by the difference between PC-NEVPT2(12,12)/aug-cc-pVTZ and PC-NEVPT2(12,12)/aug-cc-pVDZ.}
\fnt[3]{TBE 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/6-31+G(d) corrected by the difference between CCSDT/aug-cc-pVDZ and CCSDT/6-31+G(d).}
\fnt[4]{Value obtained using CCSDTQ/6-31+G(d) corrected by the difference between CC4/aug-cc-pVDZ and CC4/6-31+G(d).} \fnt[4]{Value obtained using CCSDTQ/6-31+G(d) corrected by the difference between CC4/aug-cc-pVDZ and CC4/6-31+G(d).}
\fnt[5]{TBE value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.} \fnt[5]{TBE value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.}
\fnt[6]{Value obtained using CC4/aug-cc-pVDZ corrected by the difference between PC-NEVPT2(12,12)/aug-cc-pVTZ and PC-NEVPT2(12,12)/aug-cc-pVDZ.} \fnt[6]{TBE value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CC4/aug-cc-pVTZ and CC4/aug-cc-pVDZ.}
\end{table} \end{table}
\end{squeezetable} \end{squeezetable}
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