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 | N2O3 | 10544737 | Dinitrogen trioxide | 0.0 | |
b | ONONO | 122413358 | Nitrosyl nitrite |
composite | G1 | 0.0 a -12.0 b |
---|---|---|
G2MP2 | 0.0 a -11.0 b |
|
G3B3 | 0.0 a -4.7 b |
|
G4 | 0.0 a -3.5 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 -222.9 b |
0.0 a -96.5 b |
0.0 a -96.5 b |
0.0 a -54.5 b |
0.0 a -47.8 b |
0.0 a -47.8 b |
0.0 a -47.1 b |
0.0 a -42.5 b |
0.0 a -42.5 b |
0.0 a -40.2 b |
0.0 a -46.6 b |
0.0 a -41.2 b |
0.0 a -41.5 b |
0.0 a -42.2 b |
0.0 a -41.2 b |
0.0 a -41.3 b |
|
density functional | LSDA | 0.0 a -96.7 b |
0.0 a -6.0 b |
0.0 a -6.0 b |
0.0 a 27.8 b |
0.0 a 24.8 b |
0.0 a 24.8 b |
0.0 a 24.4 b |
0.0 a 37.4 b |
0.0 a 37.4 b |
0.0 a 29.5 b |
0.0 a 32.8 b |
0.0 a 31.0 b |
0.0 a 26.0 b |
||||
BLYP | 0.0 a -106.7 b |
0.0 a -30.4 b |
0.0 a -30.4 b |
0.0 a 2.0 b |
0.0 a 9.9 b |
0.0 a 9.9 b |
0.0 a 10.5 b |
0.0 a 18.7 b |
0.0 a 18.7 b |
0.0 a 15.6 b |
0.0 a 15.0 b |
0.0 a 15.5 b |
||||||
B1B95 | 0.0 a -99.4 b |
0.0 a 6.2 b |
0.0 a 6.2 b |
0.0 a 46.8 b |
0.0 a 37.4 b |
0.0 a 37.8 b |
0.0 a 39.5 b |
0.0 a 48.5 b |
0.0 a 48.5 b |
0.0 a 41.5 b |
0.0 a 45.0 b |
0.0 a 11.6 b |
0.0 a 9.7 b |
0.0 a 10.8 b |
||||
B3LYP | 0.0 a -121.8 b |
0.0 a -30.8 b |
0.0 a 4.2 b |
0.0 a 4.8 b |
0.0 a 5.8 b |
0.0 a 14.8 b |
0.0 a 14.8 b |
0.0 a 9.9 b |
0.0 a 11.5 b |
0.0 a 11.4 b |
0.0 a 11.3 b |
0.0 a 7.8 b |
0.0 a 10.3 b |
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B3LYPultrafine | 0.0 a 4.9 b |
0.0 a 11.3 b |
0.0 a 10.3 b |
|||||||||||||||
B3PW91 | 0.0 a -117.8 b |
0.0 a -26.6 b |
0.0 a -26.6 b |
0.0 a 9.8 b |
0.0 a 9.5 b |
0.0 a 9.5 b |
0.0 a 10.2 b |
0.0 a 19.4 b |
0.0 a 19.4 b |
0.0 a 14.2 b |
0.0 a 16.6 b |
0.0 a 15.4 b |
||||||
mPW1PW91 | 0.0 a -122.9 b |
0.0 a -28.3 b |
0.0 a -28.3 b |
0.0 a 8.6 b |
0.0 a 6.9 b |
0.0 a 6.9 b |
0.0 a 7.5 b |
0.0 a 16.7 b |
0.0 a 16.7 b |
0.0 a 11.6 b |
0.0 a 14.2 b |
0.0 a 12.8 b |
||||||
M06-2X | 0.0 a -44.3 b |
0.0 a -8.7 b |
||||||||||||||||
PBEPBE | 0.0 a -101.8 b |
0.0 a -24.3 b |
0.0 a -24.3 b |
0.0 a 10.8 b |
0.0 a 17.7 b |
0.0 a 17.7 b |
0.0 a 17.8 b |
0.0 a 26.8 b |
0.0 a 26.8 b |
0.0 a 22.3 b |
0.0 a 23.5 b |
0.0 a 22.4 b |
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PBEPBEultrafine | 0.0 a 17.7 b |
|||||||||||||||||
PBE1PBE | 0.0 a 8.0 b |
|||||||||||||||||
HSEh1PBE | 0.0 a -26.2 b |
0.0 a 9.0 b |
0.0 a 14.7 b |
|||||||||||||||
TPSSh | 0.0 a 8.0 b |
0.0 a 8.7 b |
0.0 a 13.0 b |
0.0 a 12.9 b |
||||||||||||||
wB97X-D | 0.0 a -33.0 b |
0.0 a -2.3 b |
0.0 a -1.6 b |
0.0 a 4.8 b |
0.0 a -1.6 b |
0.0 a 4.5 b |
0.0 a 4.0 b |
|||||||||||
B97D3 | 0.0 a -24.3 b |
0.0 a 22.0 b |
0.0 a 22.3 b |
0.0 a 30.1 b |
0.0 a 27.2 b |
0.0 a 26.8 b |
0.0 a 27.0 b |
0.0 a 25.7 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 | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -90.8 b |
0.0 a -4.8 b |
0.0 a -4.8 b |
0.0 a 24.8 b |
0.0 a 21.5 b |
0.0 a 21.5 b |
0.0 a 32.4 b |
0.0 a 32.4 b |
0.0 a 30.1 b |
0.0 a 23.2 b |
0.0 a 32.5 b |
0.0 a 24.4 b |
0.0 a 24.1 b |
||||
MP2=FULL | 0.0 a -90.7 b |
0.0 a -4.7 b |
0.0 a -4.7 b |
0.0 a 24.8 b |
0.0 a 22.2 b |
0.0 a 22.3 b |
0.0 a 33.1 b |
0.0 a 33.1 b |
0.0 a 31.8 b |
0.0 a 33.0 b |
0.0 a 27.3 b |
|||||||
MP3 | 0.0 a -20.7 b |
|||||||||||||||||
MP3=FULL | 0.0 a -19.9 b |
0.0 a -18.9 b |
||||||||||||||||
MP4 | 0.0 a 26.5 b |
0.0 a 34.6 b |
0.0 a 23.3 b |
|||||||||||||||
Configuration interaction | CID | 0.0 a -65.0 b |
0.0 a -27.7 b |
|||||||||||||||
CISD | 0.0 a -65.2 b |
0.0 a -27.8 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 | daug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 0.0 a -66.3 b |
0.0 a -29.5 b |
0.0 a -23.2 b |
0.0 a -23.2 b |
0.0 a -23.1 b |
0.0 a -12.1 b |
0.0 a -12.1 b |
0.0 a -11.9 b |
0.0 a -12.4 b |
0.0 a -15.0 b |
|||||||
QCISD(T) | 0.0 a -9.4 b |
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Coupled Cluster | CCD | 0.0 a -63.2 b |
0.0 a -22.3 b |
0.0 a -22.1 b |
0.0 a -22.1 b |
0.0 a -21.0 b |
0.0 a -11.7 b |
0.0 a -11.7 b |
0.0 a -11.0 b |
0.0 a -11.0 b |
0.0 a -13.8 b |
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CCSD | 0.0 a -24.0 b |
|||||||||||||||||
CCSD(T) | 0.0 a -7.6 b |
0.0 a -2.0 b |
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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 -64.7 b |
0.0 a -53.4 b |
0.0 a -64.4 b |
0.0 a -49.6 b |
0.0 a -62.8 b |
0.0 a -62.9 b |
0.0 a -40.8 b |
||
density functional | B3LYP | 0.0 a -8.6 b |
0.0 a -5.0 b |
0.0 a -9.0 b |
0.0 a -2.7 b |
0.0 a -2.4 b |
0.0 a -2.4 b |
0.0 a 12.0 b |
||
PBEPBE | 0.0 a 22.8 b |
|||||||||
Moller Plesset perturbation | MP2 | 0.0 a 14.9 b |
0.0 a 10.6 b |
0.0 a 15.4 b |
0.0 a 12.3 b |
0.0 a 15.5 b |
0.0 a 15.4 b |
0.0 a 24.8 b |