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c6f9622..01b5b41 100644 --- a/Manuscript/G2-srDFT.tex +++ b/Manuscript/G2-srDFT.tex @@ -586,10 +586,10 @@ Regarding the wave function chosen to define the local range-separation paramete \ce{O2} & exFCI & 105.2 & 114.5 & 118.0 &119.1 & 120.0 \\ \hline %%%%%%%% & exFCI+LDA & 111.8 & 117.2 & 120.0 &119.9 & \\ - & exFCI+LDA-val & 112.4 & 118.4 & 120.2 &----- & \\ + & exFCI+LDA-val & 112.4 & 118.4 & 120.2 &120.4 & \\ %%%%%%%%\hline %%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\ - & exFCI+PBE-val & 117.2 & 119.4 & 120.3 &----- & \\ + & exFCI+PBE-val & 117.2 & 119.4 & 120.3 &120.4 & \\ \hline & (FC)CCSD(T) & 103.9 & 113.6 & ----- & ----- & 120.5 \\ & ex (FC)CCSD(T)+LDA-val & 110.6 & 117.2 & ----- & ----- & \\ diff --git a/Ref/Molecules/atomization_energies b/Ref/Molecules/atomization_energies index d16d086..da3296a 100644 --- a/Ref/Molecules/atomization_energies +++ b/Ref/Molecules/atomization_energies @@ -22,7 +22,7 @@ H2O 973.05 974.94 H2O2 1124.05 1126.34 H2S 766.92 768.72 H3COH 2141.49 2147.84 -H3CSH 4016.15 4038.49 +H3CSH 1981.10 1987.63 HCN 1303.41 1310.97 HCO 1164.33 1169.59 HCl 448.52 449.58 diff --git a/Ref/atomization_energies b/Ref/atomization_energies index d16d086..da3296a 100644 --- a/Ref/atomization_energies +++ b/Ref/atomization_energies @@ -22,7 +22,7 @@ H2O 973.05 974.94 H2O2 1124.05 1126.34 H2S 766.92 768.72 H3COH 2141.49 2147.84 -H3CSH 4016.15 4038.49 +H3CSH 1981.10 1987.63 HCN 1303.41 1310.97 HCO 1164.33 1169.59 HCl 448.52 449.58