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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 | C3H6S3 | 291214 | 1,3,5-Trithiane | ![]() |
|
b | C3H6S3 | 2314489 | Carbonotrithioic acid, dimethyl ester | 0.0 | ![]() |
semi-empirical | PM3 | 0.0 b |
---|---|---|
MNDOd | 0.0 b |
|
composite | G1 | 21.5 a 0.0 b |
G2MP2 | 25.1 a 0.0 b |
|
G2 | 24.7 a 0.0 b |
|
G3 | 25.1 a 0.0 b |
|
G3B3 | 22.7 a 0.0 b |
|
G3MP2 | 0.0 b |
|
G4 | 21.0 a 0.0 b |
|
CBS-Q | NC |
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | -112.8 a 0.0 b |
-4.1 a 0.0 b |
5.3 a 0.0 b |
8.2 a 0.0 b |
3.5 a 0.0 b |
4.0 a 0.0 b |
2.9 a 0.0 b |
3.2 a 0.0 b |
3.1 a 0.0 b |
7.1 a 0.0 b |
0.0 b |
1.1 a 0.0 b |
11.8 a 0.0 b |
7.1 a 0.0 b |
2.4 a 0.0 b |
5.1 a 0.0 b |
NC |
density functional | LSDA | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
4.8 a 0.0 b |
4.4 a 0.0 b |
2.3 a 0.0 b |
0.7 a 0.0 b |
1.7 a 0.0 b |
3.6 a 0.0 b |
4.6 a 0.0 b |
4.4 a 0.0 b |
-0.0 a 0.0 b |
NC | |||
BLYP | -13.5 a 0.0 b |
a | NC | 42.0 a 0.0 b |
43.8 a 0.0 b |
43.1 a 0.0 b |
42.2 a 0.0 b |
NC | 42.8 a 0.0 b |
43.8 a 0.0 b |
NC | 42.7 a 0.0 b |
45.2 a 0.0 b |
39.6 a 0.0 b |
NC | |||
B1B95 | -77.2 a 0.0 b |
18.3 a 0.0 b |
25.7 a 0.0 b |
20.9 a 0.0 b |
42.5 a 0.0 b |
19.9 a 0.0 b |
43.8 a 0.0 b |
22.7 a 0.0 b |
21.2 a 0.0 b |
NC | 22.6 a 0.0 b |
22.3 a 0.0 b |
15.2 a 0.0 b |
NC | ||||
B3LYP | -41.9 a 0.0 b |
15.0 a 0.0 b |
a | 27.6 a 0.0 b |
28.0 a 0.0 b |
27.6 a 0.0 b |
a | 27.0 a 0.0 b |
27.3 a 0.0 b |
29.1 a 0.0 b |
0.0 b |
26.7 a 0.0 b |
28.7 a 0.0 b |
30.0 a 0.0 b |
24.9 a 0.0 b |
28.2 a 0.0 b |
||
B3LYPultrafine | NC | 28.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | 28.3 a 0.0 b |
||||||||
B3PW91 | -44.4 a 0.0 b |
4.6 a 0.0 b |
a | 17.5 a 0.0 b |
16.6 a 0.0 b |
16.6 a 0.0 b |
15.2 a 0.0 b |
a | 15.9 a 0.0 b |
17.4 a 0.0 b |
NC | 18.2 a 0.0 b |
17.7 a 0.0 b |
13.2 a 0.0 b |
NC | |||
mPW1PW91 | -62.4 a 0.0 b |
-7.8 a 0.0 b |
9.9 a 0.0 b |
11.7 a 0.0 b |
3.9 a 0.0 b |
4.0 a 0.0 b |
2.7 a 0.0 b |
2.9 a 0.0 b |
9.9 a 0.0 b |
11.3 a 0.0 b |
NC | 6.1 a 0.0 b |
11.6 a 0.0 b |
7.0 a 0.0 b |
NC | |||
M06-2X | NC | NC | 4.3 a 0.0 b |
NC | 7.1 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||
PBEPBE | -19.9 a 0.0 b |
12.8 a 0.0 b |
24.6 a 0.0 b |
26.2 a 0.0 b |
25.9 a 0.0 b |
25.7 a 0.0 b |
24.2 a 0.0 b |
24.0 a 0.0 b |
24.7 a 0.0 b |
25.2 a 0.0 b |
0.0 b |
NC | 25.8 a 0.0 b |
25.9 a 0.0 b |
21.1 a 0.0 b |
NC | ||
PBEPBEultrafine | NC | 26.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | ||||||||
PBE1PBE | NC | NC | NC | 8.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
HSEh1PBE | NC | -0.5 a 0.0 b |
NC | NC | 11.0 a 0.0 b |
NC | 9.6 a 0.0 b |
NC | NC | NC | NC | NC | 12.1 a 0.0 b |
NC | NC | |||
TPSSh | NC | NC | NC | NC | 24.6 a 0.0 b |
NC | 23.1 a 0.0 b |
NC | NC | 25.4 a 0.0 b |
NC | NC | 25.5 a 0.0 b |
NC | NC | |||
wB97X-D | NC | NC | 5.1 a 0.0 b |
NC | 4.8 a 0.0 b |
NC | 3.8 a 0.0 b |
NC | 5.1 a 0.0 b |
NC | 4.4 a 0.0 b |
-129.5 a 0.0 b |
7.8 a 0.0 b |
NC | 6.3 a 0.0 b |
|||
B97D3 | NC | 20.8 a 0.0 b |
NC | NC | 34.4 a 0.0 b |
NC | 32.5 a 0.0 b |
NC | 33.2 a 0.0 b |
NC | 35.6 a 0.0 b |
32.4 a 0.0 b |
NC | 35.3 a 0.0 b |
NC | 33.5 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -30.9 a 0.0 b |
24.6 a 0.0 b |
33.4 a 0.0 b |
32.0 a 0.0 b |
19.2 a 0.0 b |
17.1 a 0.0 b |
15.2 a 0.0 b |
15.9 a 0.0 b |
10.6 a 0.0 b |
15.1 a 0.0 b |
13.4 a 0.0 b |
23.5 a 0.0 b |
15.8 a 0.0 b |
NC | NC | ||
MP2=FULL | -31.0 a 0.0 b |
NC | NC | NC | 19.5 a 0.0 b |
NC | NC | 15.5 a 0.0 b |
10.0 a 0.0 b |
NC | NC | NC | NC | NC | NC | |||
MP3 | 1.1 a 0.0 b |
-30.4 a 0.0 b |
NC | NC | NC | |||||||||||||
MP3=FULL | NC | NC | NC | 1.2 a 0.0 b |
NC | a | NC | NC | NC | NC | NC | NC | NC | |||||
MP4 | NC | NC | NC | NC | NC | NC | ||||||||||||
MP4=FULL | NC | NC | ||||||||||||||||
B2PLYP | NC | NC | NC | NC | 25.4 a 0.0 b |
NC | 23.2 a 0.0 b |
NC | 22.5 a 0.0 b |
NC | NC | NC | 25.8 a 0.0 b |
NC | NC | |||
B2PLYP=FULL | NC | 19.7 a 0.0 b |
NC | NC | 25.5 a 0.0 b |
NC | 23.4 a 0.0 b |
NC | NC | NC | NC | NC | NC | NC | NC | |||
Configuration interaction | CID | NC | NC | NC | NC | NC | ||||||||||||
CISD | NC | NC | NC | NC | NC | |||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
QCISD(T) | NC | NC | NC | NC | NC | |||||||||||||
QCISD(T)=FULL | NC | NC | ||||||||||||||||
Coupled Cluster | CCD | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
CCSD | NC | NC | NC | NC | NC | NC | ||||||||||||
CCSD=FULL | NC | NC | NC | NC | ||||||||||||||
CCSD(T) | NC | NC | NC | NC | NC | NC | ||||||||||||
CCSD(T)=FULL | NC | NC | ||||||||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 16.8 a 0.0 b |
0.1 a 0.0 b |
8.3 a 0.0 b |
0.9 a 0.0 b |
8.5 a 0.0 b |
8.5 a 0.0 b |
6.7 a 0.0 b |
||
density functional | B1B95 | 0.0 b |
0.0 b |
|||||||
B3LYP | 28.1 a 0.0 b |
24.4 a 0.0 b |
25.5 a 0.0 b |
NC | 21.4 a 0.0 b |
24.3 a 0.0 b |
30.7 a 0.0 b |
|||
PBEPBE | 26.6 a 0.0 b |
|||||||||
wB97X-D | NC | NC | NC | NC | NC | NC | ||||
Moller Plesset perturbation | MP2 | 31.9 a 0.0 b |
16.3 a 0.0 b |
24.8 a 0.0 b |
17.1 a 0.0 b |
28.5 a 0.0 b |
31.2 a 0.0 b |
0.0 b |
cc-pVDZ | ||
---|---|---|
Moller Plesset perturbation | MP2FC// B3LYP/6-31G* | 0.0 b |