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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Energy > Similar molecules > Isomers OR FAQ Help > List > Similar molecules > Isomers |
index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | FSSF | 13709358 | Difluorodisulfane | ![]() |
|
b | S2F2 | 16860994 | Thio-thionyl fluoride | 0.0 | ![]() |
semi-empirical | PM3 | -91.2 a 0.0 b |
---|---|---|
composite | G1 | -3.2 a 0.0 b |
G2MP2 | 5.9 a 0.0 b |
|
G2 | 0.5 a 0.0 b |
|
G3 | 4.1 a 0.0 b |
|
G3B3 | 5.4 a 0.0 b |
|
G3MP2 | 8.7 a 0.0 b |
|
G4 | 5.3 a 0.0 b |
|
CBS-Q | 4.1 a 0.0 b |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -260.3 a 0.0 b |
-92.6 a 0.0 b |
-13.0 a 0.0 b |
-116.1 a 0.0 b |
0.0 b |
-28.1 a 0.0 b |
-41.6 a 0.0 b |
-38.9 a 0.0 b |
-38.9 a 0.0 b |
-6.3 a 0.0 b |
-41.7 a 0.0 b |
-38.1 a 0.0 b |
-16.8 a 0.0 b |
-13.9 a 0.0 b |
-40.3 a 0.0 b |
-19.5 a 0.0 b |
-14.9 a 0.0 b |
0.0 b |
0.0 b |
-19.3 a 0.0 b |
|
density functional | LSDA | -116.7 a 0.0 b |
30.1 a 0.0 b |
30.1 a 0.0 b |
-21.9 a 0.0 b |
17.1 a 0.0 b |
17.1 a 0.0 b |
-0.1 a 0.0 b |
9.0 a 0.0 b |
9.0 a 0.0 b |
19.7 a 0.0 b |
8.4 a 0.0 b |
8.9 a 0.0 b |
-2.8 a 0.0 b |
0.0 b |
0.0 b |
||||||
BLYP | -124.4 a 0.0 b |
-36.1 a 0.0 b |
16.5 a 0.0 b |
-30.4 a 0.0 b |
4.9 a 0.0 b |
4.9 a 0.0 b |
-11.7 a 0.0 b |
-1.3 a 0.0 b |
-1.3 a 0.0 b |
7.4 a 0.0 b |
-3.2 a 0.0 b |
-2.7 a 0.0 b |
0.0 b |
0.0 b |
||||||||
B1B95 | -173.4 a 0.0 b |
16.9 a 0.0 b |
-58.4 a 0.0 b |
2.7 a 0.0 b |
2.7 a 0.0 b |
-12.7 a 0.0 b |
-5.5 a 0.0 b |
-5.5 a 0.0 b |
9.8 a 0.0 b |
-5.7 a 0.0 b |
-0.6 a 0.0 b |
-14.5 a 0.0 b |
-4.7 a 0.0 b |
0.0 b |
0.0 b |
|||||||
B3LYP | -166.4 a 0.0 b |
-56.1 a 0.0 b |
13.7 a 0.0 b |
-53.5 a 0.0 b |
0.1 a 0.0 b |
0.1 a 0.0 b |
-16.3 a 0.0 b |
-7.5 a 0.0 b |
-7.5 a 0.0 b |
6.4 a 0.0 b |
-16.2 a 0.0 b |
-8.9 a 0.0 b |
-4.3 a 0.0 b |
-4.3 a 0.0 b |
-18.3 a 0.0 b |
-8.9 a 0.0 b |
-6.1 a 0.0 b |
0.0 b |
0.0 b |
|||
B3LYPultrafine | 0.1 a 0.0 b |
-8.9 a 0.0 b |
||||||||||||||||||||
B3PW91 | -163.1 a 0.0 b |
-52.6 a 0.0 b |
16.9 a 0.0 b |
-52.0 a 0.0 b |
2.6 a 0.0 b |
2.6 a 0.0 b |
-12.9 a 0.0 b |
-5.8 a 0.0 b |
-5.8 a 0.0 b |
8.7 a 0.0 b |
-5.5 a 0.0 b |
-1.4 a 0.0 b |
0.0 b |
0.0 b |
||||||||
mPW1PW91 | -172.1 a 0.0 b |
-56.4 a 0.0 b |
16.6 a 0.0 b |
-57.0 a 0.0 b |
2.1 a 0.0 b |
2.1 a 0.0 b |
-13.3 a 0.0 b |
-6.3 a 0.0 b |
-6.3 a 0.0 b |
9.2 a 0.0 b |
-6.2 a 0.0 b |
-1.0 a 0.0 b |
0.0 b |
0.0 b |
||||||||
M06-2X | 8.8 a 0.0 b |
-3.6 a 0.0 b |
0.0 b |
0.0 b |
||||||||||||||||||
PBEPBE | -119.1 a 0.0 b |
-30.7 a 0.0 b |
21.7 a 0.0 b |
-27.4 a 0.0 b |
9.7 a 0.0 b |
9.7 a 0.0 b |
-6.7 a 0.0 b |
2.7 a 0.0 b |
2.7 a 0.0 b |
11.9 a 0.0 b |
1.7 a 0.0 b |
2.2 a 0.0 b |
6.1 a 0.0 b |
1.2 a 0.0 b |
||||||||
PBE1PBE | 4.0 a 0.0 b |
|||||||||||||||||||||
HSEh1PBE | -54.4 a 0.0 b |
3.7 a 0.0 b |
-12.0 a 0.0 b |
0.1 a 0.0 b |
0.0 b |
0.0 b |
||||||||||||||||
TPSSh | 3.4 a 0.0 b |
-12.3 a 0.0 b |
8.2 a 0.0 b |
-1.9 a 0.0 b |
||||||||||||||||||
wB97X-D | 13.6 a 0.0 b |
-1.6 a 0.0 b |
-17.1 a 0.0 b |
-10.8 a 0.0 b |
-17.5 a 0.0 b |
-17.1 a 0.0 b |
-3.5 a 0.0 b |
-7.2 a 0.0 b |
||||||||||||||
B97D3 | -35.9 a 0.0 b |
6.3 a 0.0 b |
-9.0 a 0.0 b |
-0.3 a 0.0 b |
-1.2 a 0.0 b |
-8.2 a 0.0 b |
0.1 a 0.0 b |
-4.3 a 0.0 b |
||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -226.7 a 0.0 b |
-75.0 a 0.0 b |
27.9 a 0.0 b |
-61.9 a 0.0 b |
14.5 a 0.0 b |
14.5 a 0.0 b |
1.7 a 0.0 b |
8.1 a 0.0 b |
8.1 a 0.0 b |
34.7 a 0.0 b |
2.4 a 0.0 b |
10.7 a 0.0 b |
0.0 b |
8.2 a 0.0 b |
18.7 a 0.0 b |
0.0 b |
0.0 b |
||||
MP2=FULL | -226.5 a 0.0 b |
-75.0 a 0.0 b |
28.5 a 0.0 b |
-61.7 a 0.0 b |
15.7 a 0.0 b |
15.7 a 0.0 b |
2.7 a 0.0 b |
8.3 a 0.0 b |
8.3 a 0.0 b |
37.3 a 0.0 b |
11.3 a 0.0 b |
24.1 a 0.0 b |
9.3 a 0.0 b |
0.0 b |
0.0 b |
|||||||
MP3 | -8.5 a 0.0 b |
0.0 b |
8.4 a 0.0 b |
5.4 a 0.0 b |
||||||||||||||||||
MP3=FULL | -7.3 a 0.0 b |
-20.3 a 0.0 b |
||||||||||||||||||||
MP4 | -73.7 a 0.0 b |
8.0 a 0.0 b |
1.9 a 0.0 b |
0.0 b |
0.0 b |
|||||||||||||||||
B2PLYP | 5.6 a 0.0 b |
0.0 b |
0.0 b |
4.9 a 0.0 b |
0.0 b |
0.0 b |
||||||||||||||||
B2PLYP=FULL | 0.0 b |
0.0 b |
0.0 b |
|||||||||||||||||||
Configuration interaction | CID | -88.9 a 0.0 b |
2.1 a 0.0 b |
-96.4 a 0.0 b |
-13.8 a 0.0 b |
-23.4 a 0.0 b |
||||||||||||||||
CISD | -85.2 a 0.0 b |
2.9 a 0.0 b |
-92.1 a 0.0 b |
-12.9 a 0.0 b |
-22.6 a 0.0 b |
|||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -73.8 a 0.0 b |
6.3 a 0.0 b |
-68.9 a 0.0 b |
-6.7 a 0.0 b |
-6.7 a 0.0 b |
-21.3 a 0.0 b |
-15.9 a 0.0 b |
-14.7 a 0.0 b |
0.0 b |
0.0 b |
|||||||||||
QCISD(T) | 0.4 a 0.0 b |
|||||||||||||||||||||
Coupled Cluster | CCD | -91.8 a 0.0 b |
4.1 a 0.0 b |
-91.6 a 0.0 b |
-10.5 a 0.0 b |
-10.5 a 0.0 b |
-24.0 a 0.0 b |
-19.5 a 0.0 b |
-16.7 a 0.0 b |
0.0 b |
0.0 b |
|||||||||||
CCSD | -8.5 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||||
CCSD=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
CCSD(T) | -6.7 a 0.0 b |
-8.2 a 0.0 b |
4.4 a 0.0 b |
-10.5 a 0.0 b |
||||||||||||||||||
CCSD(T)=FULL | a | |||||||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -134.2 a 0.0 b |
-45.5 a 0.0 b |
-129.4 a 0.0 b |
-41.1 a 0.0 b |
-130.1 a 0.0 b |
-131.0 a 0.0 b |
-10.3 a 0.0 b |
||
density functional | B3LYP | -59.5 a 0.0 b |
-13.9 a 0.0 b |
-57.3 a 0.0 b |
-12.8 a 0.0 b |
-64.2 a 0.0 b |
-64.9 a 0.0 b |
-1.4 a 0.0 b |
||
PBEPBE | 3.6 a 0.0 b |
|||||||||
Moller Plesset perturbation | MP2 | -57.8 a 0.0 b |
2.3 a 0.0 b |
-51.7 a 0.0 b |
4.5 a 0.0 b |
-71.8 a 0.0 b |
-71.4 a 0.0 b |
26.8 a 0.0 b |