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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 | CH3CSCH3 | 4756052 | Thioacetone | ![]() |
|
b | C3H6S | 1072431 | Thiirane, methyl- | 0.0 | ![]() |
c | C3H6S | 287274 | Thietane | 15.0 | ![]() |
semi-empirical | AM1 | 0.0 b -74.4 c |
---|---|---|
PM3 | 202.1 a 0.0 b -60.6 c |
|
PM6 | 24.0 a | |
MNDOd | 0.0 b -74.7 c |
|
composite | G1 | -21.0 a 0.0 b 23.4 c |
G2MP2 | -20.8 a 0.0 b 24.8 c |
|
G2 | -21.4 a 0.0 b 24.8 c |
|
G3 | -21.9 a 0.0 b 25.1 c |
|
G3B3 | -21.6 a 0.0 b 24.7 c |
|
G3MP2 | 0.0 b 24.8 c |
|
G4 | 0.0 b 24.8 c |
|
CBS-Q | 213.7 a 0.0 b 20.4 c |
|
molecular mechanics | MM3 | 59.4 c |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 34.6 a 0.0 b -56.9 c |
-36.7 a 0.0 b 3.4 c |
-41.6 a 0.0 b 0.5 c |
-40.2 a 0.0 b 14.5 c |
-24.2 a 0.0 b |
-24.3 a 0.0 b 15.5 c |
a c |
-26.0 a 0.0 b 16.0 c |
-25.3 a 0.0 b 17.4 c |
-22.8 a 0.0 b 15.2 c |
0.0 b 16.6 c |
-22.1 a 0.0 b 14.4 c |
-25.4 a 0.0 b 19.1 c |
-22.5 a 0.0 b 17.2 c |
-25.9 a 0.0 b 16.1 c |
-23.1 a 0.0 b 16.2 c |
NC |
-23.2 a 0.0 b 16.2 c |
density functional | LSDA | 31.6 a 0.0 b |
0.0 b |
-18.5 a 0.0 b |
-23.9 a 0.0 b |
-3.4 a 0.0 b |
-3.6 a 0.0 b |
-4.1 a 0.0 b |
0.0 b |
-5.7 a 0.0 b |
-0.3 a 0.0 b |
-3.2 a 0.0 b |
-0.9 a 0.0 b |
-2.7 a 0.0 b |
NC | ||||
BLYP | 6.5 a 0.0 b -37.7 c |
-36.1 a 0.0 b 5.4 c |
-40.5 a 0.0 b 7.3 c |
-38.7 a 0.0 b 17.9 c |
-28.3 a 0.0 b 21.4 c |
-28.2 a 0.0 b 22.3 c |
-29.0 a 0.0 b 23.5 c |
-30.9 a 0.0 b 23.0 c |
-30.2 a 0.0 b |
-26.7 a 0.0 b 22.4 c |
NC | -27.8 a 0.0 b 22.1 c |
-26.5 a 0.0 b 24.7 c |
0.0 b 21.9 c |
|||||
B1B95 | 20.1 a 0.0 b -38.1 c |
-19.7 a 0.0 b 5.9 c |
-19.4 a 0.0 b 14.0 c |
-3.4 a 0.0 b 19.8 c |
19.1 a 0.0 b 21.0 c |
-2.8 a 0.0 b 21.8 c |
-3.3 a 0.0 b 21.5 c |
-2.8 a 0.0 b 22.8 c |
0.6 a 0.0 b 21.1 c |
NC | -3.1 a 0.0 b 22.2 c |
0.2 a 0.0 b 22.0 c |
-2.8 a 0.0 b 20.5 c |
-0.0 a 0.0 b 22.0 c |
|||||
B3LYP | 15.9 a 0.0 b -42.8 c |
-33.4 a 0.0 b 3.4 c |
-36.3 a 0.0 b 5.0 c |
-35.7 a 0.0 b 15.3 c |
-22.4 a 0.0 b 19.3 c |
-22.4 a 0.0 b 19.9 c |
-23.1 a 0.0 b 21.0 c |
-25.0 a 0.0 b 20.8 c |
-24.3 a 0.0 b 21.9 c |
-20.8 a 0.0 b 20.1 c |
0.0 b 22.3 c |
-22.6 a 0.0 b 20.3 c |
-22.3 a 0.0 b 20.5 c |
-20.7 a 0.0 b 22.5 c |
-22.1 a 0.0 b 20.0 c |
-20.9 a 0.0 b 22.0 c |
NC |
||
B3LYPultrafine | -22.4 a 0.0 b 18.6 c |
NC |
NC | NC NC |
NC | -20.9 a 0.0 b 22.1 c |
|||||||||||||
B3PW91 | 23.5 a 0.0 b -42.1 c |
-25.9 a 0.0 b 0.7 c |
-25.5 a 0.0 b 3.7 c |
-27.4 a 0.0 b 12.7 c |
-9.9 a 0.0 b 18.0 c |
-10.1 a 0.0 b 18.7 c |
-10.4 a 0.0 b 19.5 c |
-12.1 a 0.0 b 19.2 c |
-11.6 a 0.0 b 20.5 c |
-7.4 a 0.0 b 18.4 c |
NC | -10.4 a 0.0 b 19.6 c |
-7.5 a 0.0 b 20.4 c |
0.0 b 18.3 c |
0.0 b 19.9 c |
||||
mPW1PW91 | 27.0 a 0.0 b -44.0 c |
-28.4 a 0.0 b -0.4 c |
-23.2 a 0.0 b 1.7 c |
-25.6 a 0.0 b 11.5 c |
-11.4 a 0.0 b 16.8 c |
-11.6 a 0.0 b 17.6 c |
-11.9 a 0.0 b 18.4 c |
-13.5 a 0.0 b 18.2 c |
-9.0 a 0.0 b 19.5 c |
-4.6 a 0.0 b 17.3 c |
NC | -12.1 a 0.0 b 18.7 c |
-8.9 a 0.0 b 19.3 c |
-7.1 a 0.0 b 17.3 c |
NC | ||||
M06-2X | NC | NC | -17.2 a 0.0 b 11.1 c |
NC | -2.9 a 0.0 b 25.9 c |
NC | NC | NC | NC | 0.6 a 0.0 b 26.7 c |
NC | NC | 0.8 a 0.0 b 27.7 c |
NC | 0.4 a 0.0 b 27.6 c |
||||
PBEPBE | 18.8 a 0.0 b -37.5 c |
-26.6 a 0.0 b 1.6 c |
-26.0 a 0.0 b 4.7 c |
-28.5 a 0.0 b 14.2 c |
-11.8 a 0.0 b 19.6 c |
-12.0 a 0.0 b 20.3 c |
-12.5 a 0.0 b 21.3 c |
-14.0 a 0.0 b 20.8 c |
-13.6 a 0.0 b 22.4 c |
-8.6 a 0.0 b 20.3 c |
NC | NC | -8.7 a 0.0 b 21.8 c |
-10.6 a 0.0 b 19.9 c |
-8.8 a 0.0 b 21.8 c |
||||
PBEPBEultrafine | -11.9 a 0.0 b 19.6 c |
NC | NC | NC | NC | ||||||||||||||
PBE1PBE | NC | NC | NC | -5.3 a 0.0 b 17.1 c |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | |||||
HSEh1PBE | NC | -24.7 a 0.0 b 0.6 c |
NC | NC | -7.0 a 0.0 b 18.3 c |
NC | 0.0 b 20.0 c |
NC | NC | NC | NC | NC | -4.2 a 0.0 b 20.9 c |
NC | NC | ||||
TPSSh | -6.4 a 0.0 b 19.7 c |
-6.7 a 0.0 b 21.1 c |
-3.5 a 0.0 b 20.7 c |
-3.7 a 0.0 b 21.9 c |
|||||||||||||||
wB97X-D | -26.4 a 0.0 b 0.7 c |
0.0 b 14.5 c |
0.0 b 16.2 c |
0.0 b 17.3 c |
0.0 b 14.9 c |
0.0 b 16.2 c |
0.0 b 16.6 c |
0.0 b 16.4 c |
|||||||||||
B97D3 | -37.8 a 0.0 b 3.3 c |
-25.1 a 0.0 b 21.9 c |
0.0 b 23.4 c |
-27.0 a 0.0 b 24.2 c |
-23.1 a 0.0 b 25.7 c |
-25.3 a 0.0 b 22.3 c |
-22.6 a 0.0 b 25.1 c |
-22.7 a 0.0 b 25.3 c |
|||||||||||
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | -16.4 a 0.0 b -36.4 c |
-41.7 a 0.0 b 12.7 c |
-41.8 a 0.0 b 12.2 c |
-43.2 a 0.0 b 22.7 c |
-14.4 a 0.0 b 23.9 c |
-13.4 a 0.0 b 24.4 c |
a | -11.6 a 0.0 b 24.6 c |
-8.6 a 0.0 b 24.3 c |
-3.9 a 0.0 b 23.9 c |
0.0 b 24.3 c |
-13.0 a 0.0 b 25.4 c |
-3.1 a 0.0 b |
-11.8 a 0.0 b 24.8 c |
-3.0 a 0.0 b 24.7 c |
|||
MP2=FULL | NC | -41.6 a 0.0 b 12.7 c |
NC | NC | -14.2 a 0.0 b 24.4 c |
-13.2 a 0.0 b 24.9 c |
-13.8 a 0.0 b 27.0 c |
-11.1 a 0.0 b 25.9 c |
-8.0 a 0.0 b 24.8 c |
-2.7 a 0.0 b 23.2 c |
-12.9 a 0.0 b 25.9 c |
1.1 a 0.0 b 27.1 c |
NC | 0.7 a 0.0 b 23.7 c |
NC |
||||
MP3 | -14.2 a 0.0 b 18.1 c |
||||||||||||||||||
MP3=FULL | -14.1 a 0.0 b 17.4 c |
-13.9 a 0.0 b 18.7 c |
|||||||||||||||||
MP4 | NC | NC NC |
NC | NC | NC | ||||||||||||||
MP4=FULL | NC | NC | NC | NC | NC | ||||||||||||||
B2PLYP | 0.0 b 19.7 c |
0.0 b 20.9 c |
0.0 b 22.7 c |
0.0 b |
|||||||||||||||
Configuration interaction | CID | NC | NC | NC | -15.0 a 0.0 b 16.0 c |
NC | |||||||||||||
CISD | NC | NC | NC | a c |
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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | -44.4 a 0.0 b 4.9 c |
NC | NC | -23.0 a 0.0 b 16.8 c |
NC NC |
NC NC |
a c |
NC NC |
-14.6 a 0.0 b 15.6 c |
NC | -13.8 a 0.0 b 17.1 c |
NC | a | |||||
QCISD(T) | NC | NC | NC | NC | |||||||||||||||
Coupled Cluster | CCD | NC | NC | NC | -15.6 a 0.0 b 16.4 c |
NC | NC | NC | NC | NC | NC | NC | NC | NC | NC | ||||
CCSD | -20.7 a 0.0 b 16.4 c |
0.0 b 15.5 c |
NC | -12.3 a 0.0 b 16.9 c |
NC | ||||||||||||||
CCSD=FULL | -20.5 a 0.0 b 16.8 c |
0.0 b 14.5 c |
NC | c |
NC | ||||||||||||||
CCSD(T) | 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 | 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 | -44.4 a 0.0 b 7.5 c |
-20.5 a 0.0 b 8.3 c |
0.0 b 9.1 c |
-22.8 a 0.0 b 10.1 c |
0.0 b 6.4 c |
0.0 b 8.0 c |
-23.4 a 0.0 b 15.8 c |
||
density functional | B1B95 | 0.0 b 8.1 c |
0.0 b 12.9 c |
|||||||
B3LYP | -33.8 a 0.0 b 9.3 c |
-18.4 a 0.0 b 13.1 c |
-32.5 a 0.0 b 11.1 c |
-20.6 a 0.0 b 14.9 c |
0.0 b 8.1 c |
0.0 b 8.6 c |
-21.2 a 0.0 b 21.6 c |
|||
PBEPBE | -8.7 a 0.0 b 21.7 c |
|||||||||
Moller Plesset perturbation | MP2 | -43.2 a 0.0 b 17.4 c |
-8.3 a 0.0 b 20.8 c |
0.0 b 20.1 c |
0.0 b 23.0 c |
0.0 b 14.6 c |
0.0 b 18.7 c |
-3.4 a 0.0 b 24.9 c |
6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b 21.9 c |
0.0 b 28.1 c |
0.0 b 28.1 c |
0.0 b 24.3 c |
MP2FC// B3LYP/6-31G* | NC |
0.0 b 26.5 c |
0.0 b 26.6 c |
0.0 b 25.4 c |
|
MP2FC// MP2FC/6-31G* | NC |
0.0 b 25.1 c |
0.0 b 25.5 c |
0.0 b 24.1 c |
|
MP4// HF/6-31G* | 0.0 b 24.9 c |
0.0 b 20.3 c |
0.0 b 23.2 c |
||
MP4// B3LYP/6-31G* | 0.0 b 21.6 c |
0.0 b 21.9 c |
|||
MP4// MP2/6-31G* | NC |
0.0 b 21.3 c |
|||
Coupled Cluster | CCSD// HF/6-31G* | 0.0 b 19.6 c |
0.0 b 18.8 c |
||
CCSD(T)// HF/6-31G* | 0.0 b 21.1 c |
0.0 b 20.6 c |
|||
CCSD// B3LYP/6-31G* | NC |
0.0 b 17.9 c |
|||
CCSD(T)// B3LYP/6-31G* | NC |
0.0 b 19.5 c |
|||
CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b 19.1 c |
||||
CCSD// MP2FC/6-31G* | NC |
NC |
0.0 b 15.4 c |
||
CCSD(T)// MP2FC/6-31G* | NC |
NC |
0.0 b 16.9 c |