Table VII
. Comparison of basis sets and correlation methods for core-correlation contributions to TAE (kcal/mol).|
CCSD(T)/ |
CCSD(T)/ |
CCSD(T)/ |
CCSD(T) |
CCSD/ |
|
|
largest bases [a] |
MT |
MTsmall |
G3large |
MT |
|
|
H2 |
0.00 |
0.00 |
0.00 |
0.00 |
0.00 |
|
N2 |
0.75 |
0.74 |
0.82 |
1.22 |
0.44 |
|
O2 |
0.24 |
0.24 |
0.24 |
0.59 |
0.03 |
|
F2 |
-0.09 |
-0.08 |
-0.08 |
0.11 |
-0.34 |
|
HF |
0.18 |
0.17 |
0.18 |
0.23 |
0.14 |
|
CH |
0.14 |
0.14 |
0.14 |
0.23 |
0.09 |
|
CO |
0.94 |
0.92 |
0.90 |
1.23 |
0.72 |
|
NO |
0.40 |
0.41 |
0.41 |
0.89 |
0.14 |
|
CS |
0.75 |
0.70 |
0.66 |
1.23 |
0.23 |
|
SO |
0.46 |
0.39 |
0.42 |
0.91 |
0.14 |
|
HCl |
0.20 |
0.16 |
0.15 |
0.36 |
0.09 |
|
ClF |
0.08 |
0.05 |
0.09 |
0.42 |
-0.22 |
|
Cl2 |
0.19 |
0.16 |
0.18 |
0.69 |
-0.24 |
|
HNO |
0.40 |
0.40 |
0.41 |
0.91 |
0.10 |
|
CO2 |
1.64 |
1.68 |
1.67 |
2.52 |
1.38 |
|
H2O |
0.37 |
0.36 |
0.37 |
0.46 |
0.30 |
|
H2S |
0.34 |
0.27 |
0.25 |
0.56 |
0.14 |
|
HOCl |
0.31 |
0.26 |
0.29 |
0.69 |
-0.04 |
|
OCS |
1.68 |
1.60 |
1.58 |
2.60 |
1.18 |
|
ClCN |
1.76 |
1.70 |
1.71 |
2.46 |
1.29 |
|
SO2 |
0.67 |
0.67 |
0.78 |
1.81 |
0.10 |
|
CH3 |
1.04 |
1.04 |
1.04 |
1.10 |
1.04 |
|
NH3 |
0.62 |
0.62 |
0.64 |
0.82 |
0.53 |
|
PH3 |
0.30 |
0.23 |
0.22 |
0.58 |
0.08 |
|
C2H2 |
2.44 |
2.36 |
2.34 |
2.41 |
2.19 |
|
H2CO |
1.25 |
1.25 |
1.26 |
1.62 |
1.06 |
|
CH4 |
1.21 |
1.21 |
1.21 |
1.80 |
1.20 |
|
C2H4 |
2.36 |
2.36 |
2.27 |
2.45 |
-- |
a) The MTavqz basis set was used for most second-row, and acv5z for most first-row molecules.
For SO2, CH3, NH3, C2H2, H2CO, CH4 and C2H4, the MT basis set was used.