diff --git a/Manuscript/CBD.tex b/Manuscript/CBD.tex index 750eb49..22f0721 100644 --- a/Manuscript/CBD.tex +++ b/Manuscript/CBD.tex @@ -573,22 +573,23 @@ CC3 &6-31+G(d)& $1.420$ & $3.341$ & $4.658$ \\ CCSDT &6-31+G(d)& $1.442$ & $3.357$ & $4.311$ \\ & aug-cc-pVDZ & $1.411$ & $3.175$ & $4.327$ \\ & aug-cc-pVTZ & $1.411$ & $3.139$ & $4.429$ \\[0.1cm] -CC4 &6-31+G(d)& $1.464$ & $3.343$ & $4.067$ \\ - & aug-cc-pVDZ & $[1.433]$\fnm[1] & $3.164$ & $4.040$ \\ - & aug-cc-pVTZ & \alert{$[\bf 1.433]$\fnm[2]} & $[3.128]$\fnm[2] & $[4.032]$\fnm[3]\\[0.1cm] -CCSDTQ &6-31+G(d)& & $3.340$ & $4.073$ \\ -& aug-cc-pVDZ & & $[3.161]$\fnm[4]& $[4.046]$\fnm[4] \\ -& aug-cc-pVTZ & & $[\bf 3.125]$\fnm[5]& $[\bf 4.038]$\fnm[5]\\[0.1cm] +CC4 &6-31+G(d)& & $3.343$ & $4.067$ \\ + & aug-cc-pVDZ & & $3.164$ & $4.040$ \\ + & aug-cc-pVTZ & & $[3.128]$\fnm[1] & $[4.032]$\fnm[2]\\[0.1cm] +CCSDTQ &6-31+G(d)& $1.464$ & $3.340$ & $4.073$ \\ +& aug-cc-pVDZ & $[1.433]$\fnm[3]& $[3.161]$\fnm[4]& $[4.046]$\fnm[4] \\ +& aug-cc-pVTZ & \alert{$[\bf 1.433]$\fnm[5]} & $[\bf 3.125]$\fnm[6]& $[\bf 4.038]$\fnm[6]\\[0.1cm] CIPSI &6-31+G(d)& $1.486\pm 0.005$ & $3.348\pm 0.024$ & $4.084\pm 0.012$ \\ & aug-cc-pVDZ & $1.458\pm 0.009$ & $3.187\pm 0.035$ & $4.04\pm 0.04$ \\ & aug-cc-pVTZ & $1.461\pm 0.030$ & $3.142\pm 0.035$ & $4.03\pm 0.09$ \\ \end{tabular} \end{ruledtabular} - \fnt[1]{Value obtained using CC4/6-31+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 CCSDT/aug-cc-pVTZ and CCSDT/aug-cc-pVDZ.} - \fnt[3]{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[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 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]{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[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]{Value obtained using CCSDTQ/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/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{squeezetable} %%% %%% %%% %%% diff --git a/Manuscript/sup-CBD.tex b/Manuscript/sup-CBD.tex index f717109..822806b 100644 --- a/Manuscript/sup-CBD.tex +++ b/Manuscript/sup-CBD.tex @@ -199,7 +199,7 @@ Literature & $8.53$\fnm[5] & $1.573$\fnm[5] & $3.208$\fnm[5] & $4.247$\fnm[5] & \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 CC4/aug-cc-pVDZ corrected by the difference between CCSDT/aug-cc-pVTZ and CCSDT/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.}