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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 | CHSNH2 | 115082 | thioformamide | ![]() |
|
b | NHCHSH | 60100109 | Methanimidothioic acid | ![]() |
composite | G2 | 0.0 a 29.7 b |
---|---|---|
G3 | 0.0 a 32.6 b |
|
G3B3 | 0.0 a 32.4 b |
|
G4 | 0.0 a 29.2 b |
|
CBS-Q | 0.0 a 32.8 b |
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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 109.9 b |
0.0 a 86.2 b |
0.0 a 106.6 b |
0.0 a 46.1 b |
0.0 a 46.4 b |
0.0 a 43.7 b |
0.0 a 49.6 b |
0.0 a 42.8 b |
0.0 a 42.2 b |
0.0 a 37.3 b |
0.0 a 37.3 b |
0.0 a 37.5 b |
0.0 a 37.1 b |
0.0 a 39.9 b |
0.0 a 37.5 b |
density functional | BLYP | 0.0 a 89.4 b |
0.0 a 78.2 b |
0.0 a 87.5 b |
0.0 a 48.2 b |
0.0 a 48.7 b |
0.0 a 45.7 b |
0.0 a 53.7 b |
0.0 a 49.1 b |
0.0 a 46.9 b |
0.0 a 40.7 b |
0.0 a 42.5 b |
0.0 a 40.7 b |
0.0 a 40.9 b |
0.0 a 42.8 b |
0.0 a 40.9 b |
B1B95 | 0.0 a 86.7 b |
0.0 a 86.7 b |
0.0 a 98.4 b |
0.0 a 51.3 b |
0.0 a 51.3 b |
0.0 a 48.9 b |
0.0 a 55.2 b |
0.0 a 50.2 b |
0.0 a 49.2 b |
0.0 a 43.6 b |
0.0 a 44.8 b |
0.0 a 43.5 b |
0.0 a 43.6 b |
0.0 a 45.2 b |
0.0 a 43.7 b |
|
B3LYP | 0.0 a 97.4 b |
0.0 a 83.2 b |
0.0 a 94.9 b |
0.0 a 50.5 b |
0.0 a 50.9 b |
0.0 a 48.0 b |
0.0 a 55.3 b |
0.0 a 50.2 b |
0.0 a 48.5 b |
0.0 a 42.5 b |
0.0 a 44.2 b |
0.0 a 42.6 b |
0.0 a 42.7 b |
0.0 a 44.6 b |
0.0 a 42.7 b |
|
B3LYPultrafine | 0.0 a 97.4 b |
0.0 a 50.5 b |
0.0 a 50.9 b |
0.0 a 48.0 b |
0.0 a 55.3 b |
0.0 a 48.5 b |
0.0 a 42.5 b |
0.0 a 44.2 b |
0.0 a 42.6 b |
0.0 a 42.7 b |
0.0 a 44.6 b |
0.0 a 42.7 b |
||||
B3PW91 | 0.0 a 103.0 b |
0.0 a 87.6 b |
0.0 a 98.6 b |
0.0 a 53.0 b |
0.0 a 53.3 b |
0.0 a 50.2 b |
0.0 a 55.6 b |
0.0 a 50.7 b |
0.0 a 49.9 b |
0.0 a 43.9 b |
0.0 a 45.8 b |
0.0 a 44.5 b |
0.0 a 44.4 b |
0.0 a 45.7 b |
0.0 a 44.2 b |
|
mPW1PW91 | 0.0 a 105.0 b |
0.0 a 88.8 b |
0.0 a 100.3 b |
0.0 a 53.5 b |
0.0 a 53.9 b |
0.0 a 50.8 b |
0.0 a 56.2 b |
0.0 a 51.2 b |
0.0 a 50.3 b |
0.0 a 44.5 b |
0.0 a 46.2 b |
0.0 a 44.9 b |
0.0 a 44.8 b |
0.0 a 46.2 b |
0.0 a 44.7 b |
|
M06-2X | 0.0 a 100.9 b |
0.0 a 83.0 b |
0.0 a 100.5 b |
0.0 a 49.4 b |
0.0 a 49.8 b |
0.0 a 47.7 b |
0.0 a 53.4 b |
0.0 a 48.2 b |
0.0 a 47.6 b |
0.0 a 41.5 b |
0.0 a 43.1 b |
0.0 a 40.8 b |
0.0 a 40.9 b |
0.0 a 43.6 b |
0.0 a 41.0 b |
|
PBEPBE | 0.0 a 97.3 b |
0.0 a 84.2 b |
0.0 a 93.5 b |
0.0 a 52.3 b |
0.0 a 52.7 b |
0.0 a 49.5 b |
0.0 a 56.1 b |
0.0 a 51.6 b |
0.0 a 49.4 b |
0.0 a 43.6 b |
0.0 a 45.6 b |
0.0 a 43.6 b |
0.0 a 43.9 b |
0.0 a 44.9 b |
0.0 a 43.8 b |
|
PBEPBEultrafine | 0.0 a 97.3 b |
0.0 a 52.3 b |
0.0 a 52.7 b |
0.0 a 49.5 b |
0.0 a 56.1 b |
0.0 a 49.4 b |
0.0 a 43.6 b |
0.0 a 45.6 b |
0.0 a 43.6 b |
0.0 a 43.9 b |
0.0 a 44.9 b |
0.0 a 43.8 b |
||||
PBE1PBE | 0.0 a 89.1 b |
0.0 a 89.1 b |
0.0 a 100.9 b |
0.0 a 54.0 b |
0.0 a 54.0 b |
0.0 a 51.2 b |
0.0 a 56.9 b |
0.0 a 51.9 b |
0.0 a 50.5 b |
0.0 a 44.9 b |
0.0 a 46.6 b |
0.0 a 45.1 b |
0.0 a 45.2 b |
0.0 a 46.3 b |
0.0 a 45.1 b |
|
HSEh1PBE | 0.0 a 105.1 b |
0.0 a 89.0 b |
0.0 a 100.6 b |
0.0 a 53.7 b |
0.0 a 54.1 b |
0.0 a 51.0 b |
0.0 a 56.9 b |
0.0 a 51.8 b |
0.0 a 50.7 b |
0.0 a 44.9 b |
0.0 a 46.5 b |
0.0 a 45.0 b |
0.0 a 45.1 b |
0.0 a 46.3 b |
0.0 a 45.1 b |
|
TPSSh | 0.0 a 97.9 b |
0.0 a 82.6 b |
0.0 a 93.9 b |
0.0 a 49.6 b |
0.0 a 49.8 b |
0.0 a 46.8 b |
0.0 a 51.8 b |
0.0 a 47.1 b |
0.0 a 46.2 b |
0.0 a 40.7 b |
0.0 a 42.3 b |
0.0 a 40.7 b |
0.0 a 41.0 b |
0.0 a 42.2 b |
0.0 a 40.9 b |
|
wB97X-D | 0.0 a 104.9 b |
0.0 a 88.7 b |
0.0 a 99.5 b |
0.0 a 51.8 b |
0.0 a 51.8 b |
0.0 a 48.5 b |
0.0 a 54.6 b |
0.0 a 49.4 b |
0.0 a 49.0 b |
0.0 a 42.7 b |
0.0 a 44.4 b |
0.0 a 43.5 b |
0.0 a 43.0 b |
0.0 a 45.0 b |
0.0 a 43.0 b |
|
B97D3 | 0.0 a 92.8 b |
0.0 a 80.4 b |
0.0 a 89.0 b |
0.0 a 48.1 b |
0.0 a 48.7 b |
0.0 a 46.0 b |
0.0 a 52.7 b |
0.0 a 48.1 b |
0.0 a 46.1 b |
0.0 a 40.9 b |
0.0 a 42.5 b |
0.0 a 40.1 b |
0.0 a 41.2 b |
0.0 a 42.1 b |
0.0 a 41.1 b |
|
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 | ||
Moller Plesset perturbation | MP2 | 0.0 a 94.7 b |
0.0 a 74.9 b |
0.0 a 90.6 b |
0.0 a 50.3 b |
0.0 a 45.1 b |
0.0 a 42.6 b |
0.0 a 57.0 b |
0.0 a 39.0 b |
0.0 a 49.5 b |
0.0 a 43.4 b |
0.0 a 36.5 b |
0.0 a 40.5 b |
0.0 a 41.7 b |
0.0 a 41.1 b |
|
MP2=FULL | 0.0 a 94.9 b |
0.0 a 75.3 b |
0.0 a 90.8 b |
0.0 a 51.0 b |
0.0 a 45.5 b |
0.0 a 42.8 b |
0.0 a 57.6 b |
0.0 a 39.3 b |
0.0 a 52.3 b |
0.0 a 45.0 b |
0.0 a 36.3 b |
0.0 a 40.4 b |
0.0 a 41.2 b |
0.0 a 40.2 b |
||
MP3 | 0.0 a 41.9 b |
0.0 a 36.3 b |
0.0 a 38.2 b |
0.0 a 28.4 b |
0.0 a 34.8 b |
|||||||||||
MP3=FULL | 0.0 a 86.0 b |
0.0 a 69.0 b |
0.0 a 83.1 b |
0.0 a 42.5 b |
0.0 a 37.7 b |
0.0 a 36.2 b |
0.0 a 50.1 b |
0.0 a 31.7 b |
0.0 a 45.2 b |
0.0 a 39.0 b |
0.0 a 28.1 b |
0.0 a 34.5 b |
0.0 a 34.2 b |
0.0 a 34.6 b |
||
MP4 | 0.0 a 89.2 b |
0.0 a 44.5 b |
0.0 a 39.2 b |
0.0 a 30.7 b |
0.0 a 36.1 b |
0.0 a 36.5 b |
0.0 a 36.9 b |
|||||||||
MP4=FULL | 0.0 a 89.5 b |
0.0 a 45.3 b |
0.0 a 40.4 b |
0.0 a 30.5 b |
0.0 a 36.0 b |
0.0 a 35.3 b |
0.0 a 36.1 b |
|||||||||
B2PLYP | 0.0 a 100.2 b |
0.0 a 82.4 b |
0.0 a 97.0 b |
0.0 a 51.5 b |
0.0 a 50.2 b |
0.0 a 47.2 b |
0.0 a 56.8 b |
0.0 a 47.3 b |
0.0 a 49.2 b |
0.0 a 43.2 b |
0.0 a 42.5 b |
0.0 a 41.5 b |
0.0 a 42.5 b |
0.0 a 44.3 b |
0.0 a 42.7 b |
|
B2PLYP=FULL | 0.0 a 100.2 b |
0.0 a 82.5 b |
0.0 a 97.1 b |
0.0 a 51.7 b |
0.0 a 50.2 b |
0.0 a 47.2 b |
0.0 a 57.0 b |
0.0 a 47.5 b |
0.0 a 50.0 b |
0.0 a 43.6 b |
0.0 a 42.4 b |
0.0 a 41.4 b |
0.0 a 42.5 b |
0.0 a 44.2 b |
0.0 a 42.4 b |
|
B2PLYP=FULLultrafine | 0.0 a 100.2 b |
0.0 a 82.5 b |
0.0 a 97.1 b |
0.0 a 51.7 b |
0.0 a 50.2 b |
0.0 a 47.2 b |
0.0 a 57.0 b |
0.0 a 47.5 b |
0.0 a 50.0 b |
0.0 a 43.6 b |
0.0 a 42.4 b |
0.0 a 41.4 b |
0.0 a 42.5 b |
0.0 a 44.2 b |
0.0 a 42.4 b |
|
Configuration interaction | CID | 0.0 a 88.3 b |
0.0 a 71.4 b |
0.0 a 85.3 b |
0.0 a 43.1 b |
0.0 a 49.7 b |
0.0 a 38.3 b |
0.0 a 31.4 b |
0.0 a 36.2 b |
|||||||
CISD | 0.0 a 91.4 b |
0.0 a 72.7 b |
0.0 a 88.2 b |
0.0 a 44.1 b |
0.0 a 50.4 b |
0.0 a 38.5 b |
0.0 a 32.1 b |
0.0 a 36.4 b |
||||||||
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 | ||
Quadratic configuration interaction | QCISD | 0.0 a 87.7 b |
0.0 a 66.1 b |
0.0 a 85.4 b |
0.0 a 42.8 b |
0.0 a 39.2 b |
0.0 a 37.7 b |
0.0 a 50.0 b |
0.0 a 33.3 b |
0.0 a 42.4 b |
0.0 a 37.2 b |
0.0 a 29.3 b |
0.0 a 34.3 b |
0.0 a 34.6 b |
0.0 a 35.0 b |
|
QCISD(T) | 0.0 a 42.1 b |
0.0 a 50.2 b |
0.0 a 37.7 b |
0.0 a 29.1 b |
0.0 a 34.7 b |
0.0 a 34.5 b |
0.0 a 35.6 b |
|||||||||
QCISD(T)=FULL | 0.0 a 42.6 b |
0.0 a 37.5 b |
0.0 a 38.8 b |
0.0 a 28.8 b |
0.0 a 34.4 b |
0.0 a 33.9 b |
0.0 a 34.5 b |
|||||||||
Coupled Cluster | CCD | 0.0 a 78.8 b |
0.0 a 61.6 b |
0.0 a 76.5 b |
0.0 a 37.8 b |
0.0 a 34.1 b |
0.0 a 32.8 b |
0.0 a 45.4 b |
0.0 a 28.2 b |
0.0 a 39.6 b |
0.0 a 34.8 b |
0.0 a 25.0 b |
0.0 a 31.7 b |
0.0 a 31.3 b |
||
CCSD | 0.0 a 41.0 b |
0.0 a 37.3 b |
0.0 a 35.9 b |
0.0 a 48.3 b |
0.0 a 31.5 b |
0.0 a 41.2 b |
0.0 a 36.1 b |
0.0 a 27.8 b |
0.0 a 33.2 b |
0.0 a 33.3 b |
||||||
CCSD=FULL | 0.0 a 41.6 b |
0.0 a 43.9 b |
0.0 a 27.6 b |
0.0 a 33.0 b |
||||||||||||
CCSD(T) | 0.0 a 41.6 b |
0.0 a 38.1 b |
0.0 a 36.9 b |
0.0 a 49.7 b |
0.0 a 42.6 b |
0.0 a 37.5 b |
0.0 a 28.6 b |
0.0 a 34.3 b |
0.0 a 34.1 b |
0.0 a 35.3 b |
||||||
CCSD(T)=FULL | 0.0 a 42.2 b |
0.0 a 38.5 b |
0.0 a 33.5 b |
|||||||||||||
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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 103.4 b |
0.0 a 40.0 b |
0.0 a 99.1 b |
0.0 a 38.4 b |
0.0 a 102.2 b |
0.0 a 105.3 b |
0.0 a 35.8 b |
||
density functional | BLYP | 0.0 a 39.9 b |
||||||||
B1B95 | 0.0 a 42.7 b |
|||||||||
B3LYP | 0.0 a 95.8 b |
0.0 a 48.0 b |
0.0 a 91.2 b |
0.0 a 44.7 b |
0.0 a 95.8 b |
0.0 a 97.3 b |
0.0 a 41.7 b |
|||
B3LYPultrafine | 0.0 a 41.7 b |
|||||||||
B3PW91 | 0.0 a 43.3 b |
|||||||||
mPW1PW91 | 0.0 a 43.7 b |
|||||||||
M06-2X | 0.0 a 40.8 b |
|||||||||
PBEPBE | 0.0 a 42.8 b |
|||||||||
PBEPBEultrafine | 0.0 a 42.8 b |
|||||||||
PBE1PBE | 0.0 a 44.1 b |
|||||||||
HSEh1PBE | 0.0 a 44.1 b |
|||||||||
TPSSh | 0.0 a 39.8 b |
|||||||||
wB97X-D | 0.0 a 99.4 b |
0.0 a 49.6 b |
0.0 a 94.5 b |
0.0 a 46.8 b |
0.0 a 100.2 b |
0.0 a 101.9 b |
0.0 a 42.2 b |
|||
B97D3 | 0.0 a 40.1 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 84.9 b |
0.0 a 43.4 b |
0.0 a 81.0 b |
0.0 a 83.1 b |
0.0 a 87.5 b |
0.0 a 39.4 b |
|||
MP2=FULL | 0.0 a 40.2 b |
|||||||||
MP3 | 0.0 a 33.9 b |
|||||||||
MP3=FULL | 0.0 a 33.9 b |
|||||||||
MP4=FULL | 0.0 a 35.2 b |
|||||||||
B2PLYP | 0.0 a 41.4 b |
|||||||||
B2PLYP=FULL | 0.0 a 41.6 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a 41.6 b |
|||||||||
Configuration interaction | CID | 0.0 a 35.0 b |
||||||||
CISD | 0.0 a 35.2 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a 33.1 b |
||||||||
QCISD(T)=FULL | 0.0 a 33.7 b |
|||||||||
Coupled Cluster | CCD | 0.0 a 30.8 b |
||||||||
CCSD | 0.0 a 32.2 b |
|||||||||
CCSD=FULL | 0.0 a 32.3 b |
|||||||||
CCSD(T) | 0.0 a 33.3 b |