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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 | NNOH+ | 76412549 | Nitrous Oxide, O-protonated | ![]() |
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b | HNNO+ | 107190772 | Nitrous oxide, N-protonated | ![]() |
composite | G1 | 0.0 a 11.8 b |
---|---|---|
G2MP2 | 0.0 a 11.5 b |
|
G2 | 0.0 a 12.2 b |
|
G3 | 0.0 a 9.7 b |
|
G3B3 | 0.0 a 13.5 b |
|
G4 | 0.0 a 15.3 b |
|
CBS-Q | 0.0 a 11.3 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 | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a 211.0 b |
0.0 a 140.5 b |
0.0 a 111.0 b |
0.0 a 87.1 b |
0.0 a 93.1 b |
0.0 a 94.2 b |
0.0 a 82.0 b |
0.0 a 90.7 b |
0.0 a 86.3 b |
0.0 a 94.4 b |
0.0 a 87.2 b |
0.0 a 88.1 b |
0.0 a 86.9 b |
0.0 a 87.9 b |
0.0 a 88.1 b |
||
density functional | LSDA | 0.0 a 9.0 b |
0.0 a -36.5 b |
0.0 a -36.5 b |
0.0 a -46.2 b |
0.0 a -39.4 b |
0.0 a -35.1 b |
0.0 a -33.1 b |
0.0 a -47.7 b |
0.0 a -40.3 b |
0.0 a -37.1 b |
0.0 a -39.0 b |
0.0 a -40.1 b |
0.0 a -37.1 b |
0.0 a -35.7 b |
0.0 a -36.7 b |
||
BLYP | 0.0 a 31.8 b |
0.0 a -5.3 b |
0.0 a -5.3 b |
0.0 a -21.3 b |
0.0 a -19.8 b |
0.0 a -15.6 b |
0.0 a -13.3 b |
0.0 a -26.5 b |
0.0 a -19.2 b |
0.0 a -17.6 b |
0.0 a -17.5 b |
0.0 a -19.7 b |
0.0 a -16.9 b |
0.0 a -16.0 b |
0.0 a -16.5 b |
|||
B1B95 | 0.0 a 65.0 b |
0.0 a 19.3 b |
0.0 a 19.3 b |
0.0 a 3.5 b |
0.0 a 0.8 b |
0.0 a 0.8 b |
0.0 a 7.2 b |
0.0 a -5.8 b |
0.0 a 2.2 b |
0.0 a 2.6 b |
0.0 a 3.7 b |
0.0 a 0.8 b |
0.0 a 3.8 b |
0.0 a 3.5 b |
0.0 a 3.9 b |
|||
B3LYP | 0.0 a 61.0 b |
0.0 a 16.0 b |
0.0 a 16.0 b |
0.0 a 0.2 b |
0.0 a -0.9 b |
0.0 a 3.6 b |
0.0 a 5.6 b |
0.0 a -7.7 b |
0.0 a 0.0 b |
0.0 a 0.9 b |
0.0 a 1.7 b |
0.0 a -0.9 b |
0.0 a 1.5 b |
0.0 a 2.3 b |
0.0 a 1.8 b |
|||
B3LYPultrafine | 0.0 a 16.1 b |
0.0 a -0.9 b |
0.0 a 3.7 b |
0.0 a 5.6 b |
0.0 a -7.7 b |
0.0 a 1.7 b |
0.0 a -0.9 b |
0.0 a 1.6 b |
0.0 a 2.3 b |
0.0 a 1.8 b |
||||||||
B3PW91 | 0.0 a 53.7 b |
0.0 a 10.3 b |
0.0 a 10.3 b |
0.0 a -4.8 b |
0.0 a -7.1 b |
0.0 a -2.4 b |
0.0 a -0.7 b |
0.0 a -13.9 b |
0.0 a -6.0 b |
0.0 a -4.9 b |
0.0 a -4.4 b |
0.0 a -6.9 b |
0.0 a -4.3 b |
0.0 a -4.2 b |
0.0 a -4.2 b |
|||
mPW1PW91 | 0.0 a 61.5 b |
0.0 a 16.5 b |
0.0 a 16.5 b |
0.0 a 1.0 b |
0.0 a -2.4 b |
0.0 a 2.4 b |
0.0 a 4.1 b |
0.0 a -9.2 b |
0.0 a -1.1 b |
0.0 a -0.2 b |
0.0 a 0.5 b |
0.0 a -2.3 b |
0.0 a 0.4 b |
0.0 a 0.4 b |
0.0 a 0.6 b |
|||
M06-2X | 0.0 a 103.0 b |
0.0 a 56.8 b |
0.0 a 56.8 b |
0.0 a 34.6 b |
0.0 a 30.0 b |
0.0 a 34.6 b |
0.0 a 36.3 b |
0.0 a 24.8 b |
0.0 a 33.2 b |
0.0 a 31.1 b |
0.0 a 35.3 b |
0.0 a 30.9 b |
0.0 a 33.4 b |
0.0 a 32.6 b |
0.0 a 33.3 b |
|||
PBEPBE | 0.0 a 21.6 b |
0.0 a -13.8 b |
0.0 a -13.8 b |
0.0 a -29.8 b |
0.0 a -29.0 b |
0.0 a -24.5 b |
0.0 a -22.5 b |
0.0 a -35.8 b |
0.0 a -28.2 b |
0.0 a -26.2 b |
0.0 a -26.5 b |
0.0 a -29.0 b |
0.0 a -25.4 b |
0.0 a -25.4 b |
0.0 a -25.0 b |
|||
PBEPBEultrafine | 0.0 a -13.8 b |
0.0 a -29.0 b |
0.0 a -24.5 b |
0.0 a -22.5 b |
0.0 a -35.8 b |
0.0 a -26.5 b |
0.0 a -29.0 b |
0.0 a -25.4 b |
0.0 a -25.4 b |
0.0 a -25.0 b |
||||||||
PBE1PBE | 0.0 a 59.1 b |
0.0 a 14.9 b |
0.0 a 14.9 b |
0.0 a -0.8 b |
0.0 a -4.1 b |
0.0 a -4.1 b |
0.0 a 2.4 b |
0.0 a -10.9 b |
0.0 a -2.8 b |
0.0 a -1.9 b |
0.0 a -1.0 b |
0.0 a -4.1 b |
0.0 a -1.0 b |
0.0 a -1.3 b |
0.0 a -0.8 b |
|||
HSEh1PBE | 0.0 a 58.9 b |
0.0 a 12.9 b |
0.0 a 12.9 b |
0.0 a -1.9 b |
0.0 a -4.8 b |
0.0 a -0.0 b |
0.0 a 1.7 b |
0.0 a -11.7 b |
0.0 a -3.7 b |
0.0 a -2.8 b |
0.0 a -1.9 b |
0.0 a -4.8 b |
0.0 a -2.0 b |
0.0 a -1.9 b |
0.0 a -1.8 b |
|||
TPSSh | 0.0 a 46.5 b |
0.0 a 12.3 b |
0.0 a 12.3 b |
0.0 a -6.9 b |
0.0 a -11.4 b |
0.0 a -6.8 b |
0.0 a -5.1 b |
0.0 a -17.3 b |
0.0 a -9.6 b |
0.0 a -8.5 b |
0.0 a -7.7 b |
0.0 a -10.7 b |
0.0 a -7.9 b |
0.0 a -8.1 b |
0.0 a -7.7 b |
|||
wB97X-D | 0.0 a 72.8 b |
0.0 a 21.3 b |
0.0 a 21.3 b |
0.0 a 10.2 b |
0.0 a 6.4 b |
0.0 a 11.2 b |
0.0 a 12.9 b |
0.0 a -0.5 b |
0.0 a 7.6 b |
0.0 a 8.4 b |
0.0 a 8.6 b |
0.0 a 6.9 b |
0.0 a 8.3 b |
0.0 a 9.1 b |
0.0 a 8.2 b |
|||
B97D3 | 0.0 a -22.4 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a 2.9 b |
0.0 a 2.9 b |
0.0 a -12.2 b |
0.0 a -13.8 b |
0.0 a -7.8 b |
0.0 a -6.2 b |
0.0 a -24.8 b |
0.0 a -11.8 b |
0.0 a -15.7 b |
0.0 a -10.3 b |
0.0 a -12.5 b |
0.0 a -10.7 b |
0.0 a -10.0 b |
0.0 a -11.4 b |
|||
MP2=FULL | 0.0 a 2.8 b |
0.0 a 2.8 b |
0.0 a -12.3 b |
0.0 a -14.9 b |
0.0 a -9.0 b |
0.0 a -7.2 b |
0.0 a -25.6 b |
0.0 a -12.9 b |
0.0 a -17.9 b |
0.0 a -10.9 b |
0.0 a -13.2 b |
0.0 a -15.2 b |
0.0 a -10.9 b |
0.0 a -15.9 b |
||||
MP3 | 0.0 a 46.5 b |
0.0 a 54.3 b |
0.0 a 54.0 b |
0.0 a 46.2 b |
0.0 a 46.5 b |
|||||||||||||
MP3=FULL | 0.0 a 87.2 b |
0.0 a 87.2 b |
0.0 a 69.1 b |
0.0 a 45.3 b |
0.0 a 51.2 b |
0.0 a 53.2 b |
0.0 a 36.3 b |
0.0 a 48.8 b |
0.0 a 37.8 b |
0.0 a 53.5 b |
0.0 a 45.6 b |
0.0 a 41.4 b |
0.0 a 44.3 b |
0.0 a 40.1 b |
||||
MP4 | 0.0 a -20.6 b |
0.0 a -19.9 b |
0.0 a -19.3 b |
0.0 a -17.6 b |
0.0 a -18.1 b |
0.0 a -17.0 b |
0.0 a -14.1 b |
0.0 a -17.4 b |
||||||||||
MP4=FULL | 0.0 a -20.9 b |
0.0 a -20.8 b |
0.0 a -20.6 b |
0.0 a -18.7 b |
0.0 a -21.3 b |
0.0 a -15.5 b |
0.0 a -21.8 b |
|||||||||||
B2PLYP | 0.0 a 48.3 b |
0.0 a 6.8 b |
0.0 a 6.8 b |
0.0 a -9.0 b |
0.0 a -7.8 b |
0.0 a -2.7 b |
0.0 a -0.7 b |
0.0 a -15.7 b |
0.0 a -6.2 b |
0.0 a -6.6 b |
0.0 a -4.3 b |
0.0 a -7.3 b |
0.0 a -4.4 b |
0.0 a -4.2 b |
0.0 a -4.3 b |
|||
B2PLYP=FULL | 0.0 a 48.2 b |
0.0 a 6.8 b |
0.0 a 6.8 b |
0.0 a -9.0 b |
0.0 a -8.1 b |
0.0 a -3.1 b |
0.0 a -1.0 b |
0.0 a -16.0 b |
0.0 a -6.5 b |
0.0 a -7.2 b |
0.0 a -4.4 b |
0.0 a -7.5 b |
0.0 a -5.6 b |
0.0 a -4.4 b |
0.0 a -5.6 b |
|||
B2PLYP=FULLultrafine | 0.0 a 48.2 b |
0.0 a 6.8 b |
0.0 a 6.8 b |
0.0 a -9.0 b |
0.0 a -3.1 b |
0.0 a -1.0 b |
0.0 a -16.0 b |
0.0 a -6.5 b |
0.0 a -7.1 b |
0.0 a -4.4 b |
0.0 a -4.4 b |
|||||||
Configuration interaction | CID | 0.0 a 85.2 b |
0.0 a 85.2 b |
0.0 a 65.5 b |
0.0 a 49.1 b |
0.0 a 40.2 b |
||||||||||||
CISD | 0.0 a 80.3 b |
0.0 a 80.3 b |
0.0 a 61.1 b |
0.0 a 45.4 b |
0.0 a 36.1 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a 66.4 b |
0.0 a 66.4 b |
0.0 a 47.6 b |
0.0 a 33.3 b |
0.0 a 39.1 b |
0.0 a 41.4 b |
0.0 a 23.5 b |
0.0 a 36.0 b |
0.0 a 29.3 b |
0.0 a 40.0 b |
0.0 a 33.4 b |
0.0 a 34.9 b |
0.0 a 35.0 b |
0.0 a 34.5 b |
|||
QCISD(T) | 0.0 a 14.6 b |
0.0 a 3.5 b |
0.0 a 20.1 b |
0.0 a 14.6 b |
0.0 a 16.0 b |
0.0 a 16.3 b |
0.0 a 15.4 b |
|||||||||||
QCISD(T)=FULL | 0.0 a 13.5 b |
0.0 a 21.6 b |
0.0 a 14.0 b |
0.0 a 11.1 b |
0.0 a 15.4 b |
0.0 a 10.5 b |
||||||||||||
QCISD(TQ) | 0.0 a 25.9 b |
0.0 a 33.9 b |
0.0 a 25.3 b |
0.0 a 26.1 b |
0.0 a 26.6 b |
|||||||||||||
QCISD(TQ)=FULL | 0.0 a 24.7 b |
0.0 a 32.8 b |
0.0 a 24.6 b |
0.0 a 25.7 b |
||||||||||||||
Coupled Cluster | CCD | 0.0 a 80.6 b |
0.0 a 80.6 b |
0.0 a 60.7 b |
0.0 a 44.9 b |
0.0 a 51.0 b |
0.0 a 52.7 b |
0.0 a 35.6 b |
0.0 a 48.2 b |
0.0 a 39.7 b |
0.0 a 51.7 b |
0.0 a 45.3 b |
0.0 a 45.6 b |
0.0 a 45.5 b |
0.0 a 44.7 b |
|||
CCSD | 0.0 a 39.5 b |
0.0 a 34.7 b |
0.0 a 46.2 b |
0.0 a 39.3 b |
0.0 a 40.4 b |
0.0 a 40.4 b |
0.0 a 39.8 b |
|||||||||||
CCSD=FULL | 0.0 a 38.3 b |
0.0 a 32.2 b |
0.0 a 45.5 b |
0.0 a 38.6 b |
0.0 a 35.1 b |
0.0 a 39.4 b |
0.0 a 34.4 b |
|||||||||||
CCSD(T) | 0.0 a 17.6 b |
0.0 a 23.5 b |
0.0 a 6.7 b |
0.0 a 23.3 b |
0.0 a 17.7 b |
0.0 a 18.9 b |
0.0 a 19.2 b |
0.0 a 18.3 b |
||||||||||
CCSD(T)=FULL | 0.0 a 16.5 b |
0.0 a 22.6 b |
0.0 a 17.0 b |
0.0 a 13.9 b |
0.0 a 18.3 b |
0.0 a 13.3 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 | daug-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 130.3 b |
0.0 a 93.9 b |
0.0 a 129.7 b |
0.0 a 100.1 b |
0.0 a 117.8 b |
0.0 a 117.6 b |
0.0 a 88.1 b |
||
density functional | B3LYP | 0.0 a 18.3 b |
0.0 a 11.5 b |
0.0 a 20.6 b |
0.0 a 14.4 b |
0.0 a 2.5 b |
0.0 a 2.8 b |
0.0 a 1.1 b |
||
PBEPBE | 0.0 a -26.0 b |
|||||||||
wB97X-D | 0.0 a 25.1 b |
0.0 a 16.8 b |
0.0 a 27.5 b |
0.0 a 19.5 b |
0.0 a 11.6 b |
0.0 a 11.8 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a 6.7 b |
0.0 a -3.1 b |
0.0 a 7.8 b |
0.0 a -1.8 b |
0.0 a -5.4 b |
0.0 a -5.0 b |
0.0 a -11.5 b |