loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity

updated atomization energies

Browse Source
This commit is contained in:
Emmanuel Giner 2019-03-31 19:02:01 +02:00
parent 261dad14fd
commit 98ba6ac4d0
4 changed files with 4 additions and 4 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

BIN
Manuscript/G2-srDFT.pdf
View File

Binary file not shown.

4
Manuscript/G2-srDFT.tex
View File

@ -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 \\ \ce{O2} & exFCI & 105.2 & 114.5 & 118.0 &119.1 & 120.0 \\
\hline \hline
%%%%%%%% & exFCI+LDA & 111.8 & 117.2 & 120.0 &119.9 & \\ %%%%%%%% & 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 %%%%%%%%\hline
%%%%%%%% & exFCI+PBE & 115.9 & 118.4 & 120.1 &119.9 & \\ %%%%%%%% & 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 \hline
& (FC)CCSD(T) & 103.9 & 113.6 & ----- & ----- & 120.5 \\ & (FC)CCSD(T) & 103.9 & 113.6 & ----- & ----- & 120.5 \\
& ex (FC)CCSD(T)+LDA-val & 110.6 & 117.2 & ----- & ----- & \\ & ex (FC)CCSD(T)+LDA-val & 110.6 & 117.2 & ----- & ----- & \\

2
Ref/Molecules/atomization_energies
View File

@ -22,7 +22,7 @@ H2O 973.05 974.94
H2O2 1124.05 1126.34 H2O2 1124.05 1126.34
H2S 766.92 768.72 H2S 766.92 768.72
H3COH 2141.49 2147.84 H3COH 2141.49 2147.84
H3CSH 4016.15 4038.49 H3CSH 1981.10 1987.63
HCN 1303.41 1310.97 HCN 1303.41 1310.97
HCO 1164.33 1169.59 HCO 1164.33 1169.59
HCl 448.52 449.58 HCl 448.52 449.58

2
Ref/atomization_energies
View File

@ -22,7 +22,7 @@ H2O 973.05 974.94
H2O2 1124.05 1126.34 H2O2 1124.05 1126.34
H2S 766.92 768.72 H2S 766.92 768.72
H3COH 2141.49 2147.84 H3COH 2141.49 2147.84
H3CSH 4016.15 4038.49 H3CSH 1981.10 1987.63
HCN 1303.41 1310.97 HCN 1303.41 1310.97
HCO 1164.33 1169.59 HCO 1164.33 1169.59
HCl 448.52 449.58 HCl 448.52 449.58