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 \\
\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 & ----- & ----- & \\

2
Ref/Molecules/atomization_energies
View File

@ -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

2
Ref/atomization_energies
View File

@ -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