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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 | 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 |