Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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index | Species | CAS number | Name | Relative experimental enthalpy (kJ mol-1) | sketch |
---|---|---|---|---|---|
a | NH2SH | 14097008 | Thiohydroxylamine | ||
b | NH3S | 98402358 | sulfidoazane |
composite | G2 | 0.0 a 83.3 b |
---|---|---|
G3 | 0.0 a 82.7 b |
|
G3B3 | 0.0 a 81.9 b |
|
G4 | 0.0 a 82.7 b |
|
CBS-Q | 0.0 a 84.2 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 190.0 b |
0.0 a -54.7 b |
0.0 a 36.6 b |
0.0 a -39.8 b |
0.0 a 50.7 b |
0.0 a 53.5 b |
0.0 a 41.1 b |
0.0 a 48.9 b |
0.0 a 62.8 b |
0.0 a 67.2 b |
0.0 a 53.5 b |
0.0 a 52.4 b |
0.0 a 61.8 b |
0.0 a 50.0 b |
0.0 a 61.1 b |
|
density functional | BLYP | 0.0 a 222.2 b |
0.0 a -7.4 b |
0.0 a 43.8 b |
0.0 a 1.9 b |
0.0 a 63.6 b |
0.0 a 64.4 b |
0.0 a 65.8 b |
0.0 a 49.1 b |
0.0 a 55.3 b |
0.0 a 71.9 b |
0.0 a 76.1 b |
0.0 a 67.7 b |
0.0 a 71.1 b |
0.0 a 71.6 b |
0.0 a 65.1 b |
0.0 a 71.0 b |
B1B95 | 0.0 a 214.6 b |
0.0 a 49.7 b |
0.0 a 49.7 b |
0.0 a -5.0 b |
0.0 a 65.1 b |
0.0 a 65.1 b |
0.0 a 68.7 b |
0.0 a 54.5 b |
0.0 a 60.7 b |
0.0 a 73.6 b |
0.0 a 77.7 b |
0.0 a 69.1 b |
0.0 a 70.6 b |
0.0 a 73.2 b |
0.0 a 65.7 b |
0.0 a 72.6 b |
|
B3LYP | 0.0 a 219.0 b |
0.0 a -19.4 b |
0.0 a 44.7 b |
0.0 a -7.0 b |
0.0 a 61.1 b |
0.0 a 62.2 b |
0.0 a 64.4 b |
0.0 a 49.1 b |
0.0 a 55.5 b |
0.0 a 70.5 b |
0.0 a 75.2 b |
0.0 a 65.6 b |
0.0 a 67.6 b |
0.0 a 70.1 b |
0.0 a 62.6 b |
0.0 a 69.7 b |
|
B3LYPultrafine | 0.0 a -19.3 b |
0.0 a 61.1 b |
0.0 a 62.2 b |
0.0 a 64.4 b |
0.0 a 49.1 b |
0.0 a 70.5 b |
0.0 a 75.2 b |
0.0 a 65.6 b |
0.0 a 67.6 b |
0.0 a 70.1 b |
0.0 a 62.6 b |
0.0 a 69.7 b |
|||||
B3PW91 | 0.0 a 217.5 b |
0.0 a -19.5 b |
0.0 a 47.3 b |
0.0 a -4.7 b |
0.0 a 63.6 b |
0.0 a 64.9 b |
0.0 a 67.7 b |
0.0 a 55.0 b |
0.0 a 61.2 b |
0.0 a 73.3 b |
0.0 a 78.2 b |
0.0 a 68.4 b |
0.0 a 70.0 b |
0.0 a 72.9 b |
0.0 a 65.9 b |
0.0 a 72.7 b |
|
mPW1PW91 | 0.0 a 216.9 b |
0.0 a -21.6 b |
0.0 a 47.5 b |
0.0 a -6.3 b |
0.0 a 63.4 b |
0.0 a 64.7 b |
0.0 a 67.5 b |
0.0 a 54.8 b |
0.0 a 61.0 b |
0.0 a 73.2 b |
0.0 a 78.1 b |
0.0 a 68.2 b |
0.0 a 69.8 b |
0.0 a 72.8 b |
0.0 a 65.4 b |
0.0 a 72.5 b |
|
M06-2X | 0.0 a 212.1 b |
0.0 a -26.1 b |
0.0 a 43.0 b |
0.0 a -13.7 b |
0.0 a 57.0 b |
0.0 a 58.2 b |
0.0 a 60.5 b |
0.0 a 48.0 b |
0.0 a 54.0 b |
0.0 a 65.1 b |
0.0 a 61.2 b |
0.0 a 62.9 b |
0.0 a 67.4 b |
0.0 a 57.7 b |
0.0 a 66.6 b |
||
PBEPBE | 0.0 a 218.4 b |
0.0 a -8.8 b |
0.0 a 47.6 b |
0.0 a 3.0 b |
0.0 a 66.4 b |
0.0 a 67.4 b |
0.0 a 69.6 b |
0.0 a 54.1 b |
0.0 a 60.3 b |
0.0 a 75.3 b |
0.0 a 79.2 b |
0.0 a 71.1 b |
0.0 a 74.3 b |
0.0 a 75.0 b |
0.0 a 69.2 b |
0.0 a 74.5 b |
|
PBEPBEultrafine | 0.0 a -8.8 b |
0.0 a 66.4 b |
0.0 a 67.4 b |
0.0 a 69.6 b |
0.0 a 54.2 b |
0.0 a 75.3 b |
0.0 a 79.2 b |
0.0 a 71.2 b |
0.0 a 74.3 b |
0.0 a 75.0 b |
0.0 a 69.2 b |
0.0 a 74.5 b |
|||||
PBE1PBE | 0.0 a 217.0 b |
0.0 a 47.8 b |
0.0 a 47.8 b |
0.0 a -6.3 b |
0.0 a 63.6 b |
0.0 a 63.6 b |
0.0 a 67.7 b |
0.0 a 54.0 b |
0.0 a 60.3 b |
0.0 a 73.4 b |
0.0 a 77.7 b |
0.0 a 68.5 b |
0.0 a 70.1 b |
0.0 a 72.9 b |
0.0 a 65.8 b |
0.0 a 72.5 b |
|
HSEh1PBE | 0.0 a 217.1 b |
0.0 a -21.4 b |
0.0 a 47.9 b |
0.0 a -6.4 b |
0.0 a 63.6 b |
0.0 a 64.8 b |
0.0 a 67.6 b |
0.0 a 53.8 b |
0.0 a 60.0 b |
0.0 a 73.2 b |
0.0 a 77.7 b |
0.0 a 68.3 b |
0.0 a 69.9 b |
0.0 a 72.7 b |
0.0 a 65.6 b |
0.0 a 72.4 b |
|
TPSSh | 0.0 a 227.3 b |
0.0 a -16.8 b |
0.0 a 44.3 b |
0.0 a -3.3 b |
0.0 a 63.9 b |
0.0 a 65.1 b |
0.0 a 67.7 b |
0.0 a 55.2 b |
0.0 a 61.0 b |
0.0 a 73.0 b |
0.0 a 77.5 b |
0.0 a 68.2 b |
0.0 a 70.8 b |
0.0 a 72.8 b |
0.0 a 66.5 b |
0.0 a 72.6 b |
|
wB97X-D | 0.0 a 217.0 b |
0.0 a -26.6 b |
0.0 a 45.2 b |
0.0 a -9.2 b |
0.0 a 61.3 b |
0.0 a 63.0 b |
0.0 a 65.7 b |
0.0 a 52.7 b |
0.0 a 59.1 b |
0.0 a 71.0 b |
0.0 a 76.4 b |
0.0 a 66.1 b |
0.0 a 66.5 b |
0.0 a 70.5 b |
0.0 a 62.3 b |
0.0 a 70.0 b |
|
B97D3 | 0.0 a 215.9 b |
0.0 a -9.3 b |
0.0 a 46.4 b |
0.0 a 1.3 b |
0.0 a 65.5 b |
0.0 a 66.4 b |
0.0 a 67.8 b |
0.0 a 53.3 b |
0.0 a 59.5 b |
0.0 a 74.0 b |
0.0 a 77.7 b |
0.0 a 68.7 b |
0.0 a 72.6 b |
0.0 a 73.2 b |
0.0 a 66.7 b |
0.0 a 72.7 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 | ||
Moller Plesset perturbation | MP2 | 0.0 a 197.5 b |
0.0 a -39.8 b |
0.0 a 34.9 b |
0.0 a -21.7 b |
0.0 a 59.8 b |
0.0 a 68.7 b |
0.0 a 73.9 b |
0.0 a 47.6 b |
0.0 a 68.1 b |
0.0 a 66.6 b |
0.0 a 73.9 b |
0.0 a 72.5 b |
0.0 a 68.5 b |
0.0 a 71.6 b |
0.0 a 62.5 b |
0.0 a 71.2 b |
MP2=FULL | 0.0 a 198.2 b |
0.0 a -39.9 b |
0.0 a 35.0 b |
0.0 a -21.7 b |
0.0 a 60.0 b |
0.0 a 69.4 b |
0.0 a 74.7 b |
0.0 a 47.5 b |
0.0 a 68.1 b |
0.0 a 67.0 b |
0.0 a 73.5 b |
0.0 a 72.9 b |
0.0 a 69.5 b |
0.0 a 72.6 b |
0.0 a 64.1 b |
0.0 a 73.5 b |
|
MP3 | 0.0 a 60.9 b |
0.0 a 73.0 b |
0.0 a 70.2 b |
0.0 a 71.4 b |
0.0 a 69.4 b |
0.0 a 68.7 b |
|||||||||||
MP3=FULL | 0.0 a -35.8 b |
0.0 a 35.0 b |
0.0 a -19.2 b |
0.0 a 61.1 b |
0.0 a 70.2 b |
0.0 a 73.7 b |
0.0 a 48.1 b |
0.0 a 69.6 b |
0.0 a 65.6 b |
0.0 a 70.4 b |
0.0 a 71.8 b |
0.0 a 70.4 b |
0.0 a 69.7 b |
0.0 a 62.4 b |
0.0 a 69.9 b |
||
MP4 | 0.0 a -33.9 b |
0.0 a 61.9 b |
0.0 a 70.1 b |
0.0 a 72.1 b |
0.0 a 73.8 b |
0.0 a 70.7 b |
0.0 a 70.3 b |
0.0 a 63.9 b |
0.0 a 69.8 b |
||||||||
MP4=FULL | 0.0 a -33.9 b |
0.0 a 62.2 b |
0.0 a 70.2 b |
0.0 a 72.1 b |
0.0 a 71.8 b |
0.0 a 71.2 b |
0.0 a 65.8 b |
0.0 a 72.1 b |
|||||||||
B2PLYP | 0.0 a 211.3 b |
0.0 a -29.0 b |
0.0 a 40.9 b |
0.0 a -14.5 b |
0.0 a 60.1 b |
0.0 a 63.7 b |
0.0 a 67.2 b |
0.0 a 48.1 b |
0.0 a 59.1 b |
0.0 a 68.7 b |
0.0 a 74.4 b |
0.0 a 67.2 b |
0.0 a 66.9 b |
0.0 a 70.0 b |
0.0 a 61.9 b |
||
B2PLYP=FULL | 0.0 a 211.5 b |
0.0 a -29.0 b |
0.0 a 40.9 b |
0.0 a -14.5 b |
0.0 a 60.2 b |
0.0 a 63.9 b |
0.0 a 67.4 b |
0.0 a 48.0 b |
0.0 a 59.1 b |
0.0 a 68.9 b |
0.0 a 74.3 b |
0.0 a 67.4 b |
0.0 a 67.2 b |
0.0 a 70.4 b |
0.0 a 62.4 b |
0.0 a 70.4 b |
|
B2PLYP=FULLultrafine | 0.0 a 211.5 b |
0.0 a -29.0 b |
0.0 a 40.9 b |
0.0 a -14.4 b |
0.0 a 63.8 b |
0.0 a 67.4 b |
0.0 a 48.1 b |
0.0 a 59.1 b |
0.0 a 68.9 b |
0.0 a 74.0 b |
0.0 a 67.4 b |
0.0 a 62.4 b |
|||||
Configuration interaction | CID | 0.0 a -38.8 b |
0.0 a 33.9 b |
0.0 a -22.2 b |
0.0 a 58.3 b |
0.0 a 47.4 b |
0.0 a 71.0 b |
0.0 a 65.6 b |
0.0 a 67.7 b |
||||||||
CISD | 0.0 a -39.2 b |
0.0 a 32.9 b |
0.0 a -22.6 b |
0.0 a 58.2 b |
0.0 a 47.3 b |
0.0 a 71.2 b |
0.0 a 65.6 b |
0.0 a 67.8 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a -34.6 b |
0.0 a 30.7 b |
0.0 a -18.2 b |
0.0 a 60.1 b |
0.0 a 68.5 b |
0.0 a 72.4 b |
0.0 a 48.2 b |
0.0 a 68.6 b |
0.0 a 63.5 b |
0.0 a 70.3 b |
0.0 a 70.9 b |
0.0 a 68.0 b |
0.0 a 67.6 b |
0.0 a 61.1 b |
0.0 a 67.5 b |
|
QCISD(T) | 0.0 a 61.7 b |
0.0 a 48.9 b |
0.0 a 71.1 b |
0.0 a 73.0 b |
0.0 a 70.5 b |
0.0 a 69.4 b |
0.0 a 63.0 b |
0.0 a 68.6 b |
|||||||||
QCISD(T)=FULL | 0.0 a 62.0 b |
0.0 a 74.4 b |
0.0 a 71.3 b |
0.0 a 71.5 b |
0.0 a 70.4 b |
0.0 a 64.7 b |
0.0 a 71.0 b |
||||||||||
Coupled Cluster | CCD | 0.0 a -34.3 b |
0.0 a 32.2 b |
0.0 a -17.7 b |
0.0 a 60.2 b |
0.0 a 68.5 b |
0.0 a 72.3 b |
0.0 a 48.3 b |
0.0 a 68.8 b |
0.0 a 63.3 b |
0.0 a 69.5 b |
0.0 a 70.6 b |
0.0 a 68.0 b |
0.0 a 67.2 b |
0.0 a 60.3 b |
0.0 a 66.7 b |
|
CCSD | 0.0 a 60.1 b |
0.0 a 68.6 b |
0.0 a 72.4 b |
0.0 a 48.2 b |
0.0 a 68.7 b |
0.0 a 63.5 b |
0.0 a 70.1 b |
0.0 a 70.8 b |
0.0 a 68.1 b |
0.0 a 67.5 b |
0.0 a 60.8 b |
0.0 a 67.3 b |
|||||
CCSD=FULL | 0.0 a 60.3 b |
0.0 a 64.2 b |
0.0 a 70.3 b |
0.0 a 71.3 b |
0.0 a 69.2 b |
0.0 a 68.6 b |
0.0 a 62.5 b |
0.0 a 69.7 b |
|||||||||
CCSD(T) | 0.0 a 61.7 b |
0.0 a 69.9 b |
0.0 a 73.7 b |
0.0 a 48.9 b |
0.0 a 69.7 b |
0.0 a 64.7 b |
0.0 a 71.0 b |
0.0 a 73.0 b |
0.0 a 70.5 b |
0.0 a 69.3 b |
0.0 a 63.0 b |
0.0 a 68.5 b |
|||||
CCSD(T)=FULL | 0.0 a 62.0 b |
0.0 a 71.1 b |
0.0 a 71.6 b |
0.0 a 70.4 b |
0.0 a 64.6 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 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -36.9 b |
0.0 a 51.0 b |
0.0 a -33.6 b |
0.0 a 49.5 b |
0.0 a -27.3 b |
0.0 a -27.3 b |
0.0 a 69.9 b |
||
density functional | BLYP | 0.0 a 79.8 b |
||||||||
B1B95 | 0.0 a 80.8 b |
|||||||||
B3LYP | 0.0 a -7.5 b |
0.0 a 60.2 b |
0.0 a -3.8 b |
0.0 a 61.3 b |
0.0 a -0.1 b |
0.0 a 5.3 b |
0.0 a 78.4 b |
|||
B3LYPultrafine | 0.0 a 78.4 b |
|||||||||
B3PW91 | 0.0 a 80.7 b |
|||||||||
mPW1PW91 | 0.0 a 80.6 b |
|||||||||
M06-2X | 0.0 a 73.5 b |
|||||||||
PBEPBE | 0.0 a 82.8 b |
|||||||||
PBEPBEultrafine | 0.0 a 82.8 b |
|||||||||
PBE1PBE | 0.0 a 80.7 b |
|||||||||
HSEh1PBE | 0.0 a 80.6 b |
|||||||||
TPSSh | 0.0 a 80.2 b |
|||||||||
wB97X-D | 0.0 a -11.3 b |
0.0 a 58.9 b |
0.0 a -7.7 b |
0.0 a 59.6 b |
0.0 a -4.6 b |
0.0 a 0.6 b |
0.0 a 78.6 b |
|||
B97D3 | 0.0 a 80.8 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a -16.7 b |
0.0 a 58.7 b |
0.0 a -14.1 b |
0.0 a 57.2 b |
0.0 a -4.5 b |
0.0 a -4.6 b |
0.0 a 79.9 b |
||
MP2=FULL | 0.0 a 79.8 b |
|||||||||
MP3 | 0.0 a 76.4 b |
|||||||||
MP3=FULL | 0.0 a 76.8 b |
|||||||||
MP4 | 0.0 a 78.2 b |
|||||||||
MP4=FULL | 0.0 a 78.6 b |
|||||||||
B2PLYP | 0.0 a 78.4 b |
|||||||||
B2PLYP=FULL | 0.0 a 78.4 b |
|||||||||
B2PLYP=FULLultrafine | 0.0 a 78.2 b |
|||||||||
Configuration interaction | CID | 0.0 a 75.7 b |
||||||||
CISD | 0.0 a 75.8 b |
|||||||||
Quadratic configuration interaction | QCISD | 0.0 a 75.5 b |
||||||||
QCISD(T) | 0.0 a 77.2 b |
|||||||||
QCISD(T)=FULL | 0.0 a 77.7 b |
|||||||||
Coupled Cluster | CCD | 0.0 a 75.0 b |
||||||||
CCSD | 0.0 a 75.3 b |
|||||||||
CCSD=FULL | 0.0 a 75.8 b |
|||||||||
CCSD(T) | 0.0 a 77.1 b |
|||||||||
CCSD(T)=FULL | 0.0 a 77.6 b |