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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 | NH3O | 38544488 | Ammonia Oxide | ![]() |
|
| b | NH2OH | 7803498 | hydroxylamine | 0.0 | ![]() |
| semi-empirical | AM1 | 0.0 b |
|---|---|---|
| PM3 | 140.3 a 0.0 b |
|
| PM6 | 0.0 b |
|
| MNDOd | 0.0 b |
|
| composite | G1 | 107.9 a 0.0 b |
| G2MP2 | 104.5 a 0.0 b |
|
| G2 | 103.7 a 0.0 b |
|
| G3 | 107.4 a 0.0 b |
|
| G3B3 | 105.0 a 0.0 b |
|
| G3MP2 | 0.0 b |
|
| G4 | 0.0 b |
|
| CBS-Q | 105.5 a 0.0 b |
|
| molecular mechanics | DREIDING | 0.0 b |
| MM3 | 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
a | |
| density functional | LSDA | 204.7 a 0.0 b |
112.6 a 0.0 b |
112.6 a 0.0 b |
86.9 a 0.0 b |
95.5 a 0.0 b |
102.0 a 0.0 b |
88.2 a 0.0 b |
85.8 a 0.0 b |
97.4 a 0.0 b |
101.4 a 0.0 b |
0.0 b |
91.0 a 0.0 b |
99.1 a 0.0 b |
93.5 a 0.0 b |
83.5 a 0.0 b |
85.0 a 0.0 b |
0.0 b |
|||
| BLYP | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|||||||
| B1B95 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|||||
| B3LYP | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|||
| B3LYPultrafine | a | a | a | a | a | ||||||||||||||||
| B3PW91 | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|||||||
| mPW1PW91 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|||||
| M06-2X | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||||
| PBEPBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|||||
| PBEPBEultrafine | a | a | a | a | a | ||||||||||||||||
| PBE1PBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | ||||||
| HSEh1PBE | a | a | a | a | a | a | a | a | a | a | a | a | a | a | |||||||
| TPSSh | a | a | a | a | |||||||||||||||||
| wB97X-D | a | a | a | a | a | a | a | a | |||||||||||||
| B97D3 | a | a | a | a | a | a | a | 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
||
| MP2=FULL | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | a | 0.0 b |
|||
| MP3 | 126.6 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
| MP3=FULL | 0.0 b |
0.0 b |
0.0 b |
126.4 a 0.0 b |
0.0 b |
112.3 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||
| MP4 | 141.4 a 0.0 b |
123.9 a 0.0 b |
131.6 a 0.0 b |
0.0 b |
119.7 a 0.0 b |
136.2 a 0.0 b |
120.7 a 0.0 b |
103.3 a 0.0 b |
104.6 a 0.0 b |
||||||||||||
| MP4=FULL | 141.4 a 0.0 b |
123.6 a 0.0 b |
131.3 a 0.0 b |
0.0 b |
136.0 a 0.0 b |
119.1 a 0.0 b |
104.1 a 0.0 b |
103.0 a 0.0 b |
|||||||||||||
| Configuration interaction | CID | 135.7 a 0.0 b |
135.7 a 0.0 b |
100.4 a 0.0 b |
124.8 a 0.0 b |
0.0 b |
0.0 b |
117.0 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||
| CISD | 133.7 a 0.0 b |
133.7 a 0.0 b |
97.5 a 0.0 b |
123.7 a 0.0 b |
0.0 b |
0.0 b |
115.9 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 136.9 a 0.0 b |
136.9 a 0.0 b |
99.1 a 0.0 b |
123.5 a 0.0 b |
131.1 a 0.0 b |
109.1 a 0.0 b |
115.1 a 0.0 b |
130.5 a 0.0 b |
127.3 a 0.0 b |
0.0 b |
118.9 a 0.0 b |
134.9 a 0.0 b |
119.2 a 0.0 b |
104.2 a 0.0 b |
105.2 a 0.0 b |
0.0 b |
||||
| QCISD(T) | 122.9 a 0.0 b |
0.0 b |
0.0 b |
118.9 a 0.0 b |
135.3 a 0.0 b |
120.0 a 0.0 b |
104.4 a 0.0 b |
104.8 a 0.0 b |
|||||||||||||
| QCISD(T)=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||
| QCISD(TQ) | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||||||||||||||||
| QCISD(TQ)=FULL | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
| Coupled Cluster | CCD | 140.7 a 0.0 b |
140.7 a 0.0 b |
104.0 a 0.0 b |
126.7 a 0.0 b |
134.4 a 0.0 b |
112.6 a 0.0 b |
118.1 a 0.0 b |
133.7 a 0.0 b |
129.9 a 0.0 b |
0.0 b |
121.8 a 0.0 b |
138.3 a 0.0 b |
121.5 a 0.0 b |
107.8 a 0.0 b |
108.1 a 0.0 b |
0.0 b |
||||
| CCSD | a | a | a | a | a | a | a | ||||||||||||||
| CCSD=FULL | a | a | a | a | a | a | a | ||||||||||||||
| CCSD(T) | 123.2 a 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
119.3 a 0.0 b |
135.7 a 0.0 b |
120.3 a 0.0 b |
110.9 a 0.0 b |
104.8 a 0.0 b |
105.2 a 0.0 b |
104.6 a 0.0 b |
0.0 b |
||||||
| CCSD(T)=FULL | 122.9 a 0.0 b |
0.0 b |
119.2 a 0.0 b |
135.6 a 0.0 b |
118.8 a 0.0 b |
110.6 a 0.0 b |
104.7 a 0.0 b |
103.7 a 0.0 b |
104.0 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | a | a | a | a | a | a | a | ||
| density functional | LSDA | 0.0 b |
||||||||
| B1B95 | 0.0 b |
0.0 b |
||||||||
| B3LYP | a | a | a | a | a | a | a | |||
| PBEPBE | a | |||||||||
| Moller Plesset perturbation | MP2 | a | a | a | a | a | a | a | ||
| MP3 | 0.0 b |
|||||||||
| MP3=FULL | 0.0 b |
|||||||||
| MP4 | 0.0 b |
|||||||||
| MP4=FULL | 0.0 b |
|||||||||
| Configuration interaction | CID | 0.0 b |
||||||||
| CISD | 0.0 b |
|||||||||
| Quadratic configuration interaction | QCISD | 0.0 b |
||||||||
| QCISD(T) | 0.0 b |
|||||||||
| QCISD(T)=FULL | 0.0 b |
|||||||||
| QCISD(TQ) | 0.0 b |
|||||||||
| Coupled Cluster | CCD | 0.0 b |
||||||||
| CCSD(T) | 0.0 b |
|||||||||
| CCSD(T)=FULL | 0.0 b |
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b |
0.0 b |
||||
| MP2FC// B3LYP/6-31G* | 0.0 b |
||||||
| MP2FC// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
|||
| MP4// HF/6-31G* | 0.0 b |
||||||
| MP4// B3LYP/6-31G* | 0.0 b |
||||||
| MP4// MP2/6-31G* | 0.0 b |
0.0 b |
|||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
| CCSD(T)// HF/6-31G* | 0.0 b |
||||||
| CCSD// B3LYP/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
| CCSD(T)// B3LYP/6-31G* | 0.0 b |
||||||
| CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 b |
0.0 b |
|||||
| CCSD// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |
0.0 b |
||
| CCSD(T)// MP2FC/6-31G* | 0.0 b |
0.0 b |
0.0 b |
0.0 b |