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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 | FNO2 | 10022501 | Nitryl fluoride | ![]() |
|
b | FONO | 96607237 | Nitrosyl hypofluorite | ![]() |
composite | G1 | 0.0 a 150.9 b |
---|---|---|
G2MP2 | 0.0 a 153.0 b |
|
G2 | 0.0 a 154.2 b |
|
G3 | 0.0 a 156.6 b |
|
G3B3 | 0.0 a 153.8 b |
|
G4 | 0.0 a 154.4 b |
|
CBS-Q | 0.0 a 155.7 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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 0.0 a -131.2 b |
0.0 a 17.5 b |
0.0 a 17.5 b |
0.0 a 88.9 b |
0.0 a 147.3 b |
0.0 a 147.4 b |
0.0 a 149.7 b |
0.0 a 153.4 b |
0.0 a 153.4 b |
0.0 a 158.7 b |
0.0 a 141.8 b |
0.0 a 148.9 b |
0.0 a 155.7 b |
0.0 a 153.4 b |
0.0 a 155.3 b |
0.0 a 155.1 b |
|
density functional | LSDA | 0.0 a -12.8 b |
0.0 a 123.5 b |
0.0 a 123.5 b |
0.0 a 147.0 b |
0.0 a 177.4 b |
0.0 a 177.4 b |
0.0 a 163.6 b |
0.0 a 173.2 b |
0.0 a 173.2 b |
0.0 a 184.5 b |
0.0 a 164.9 b |
0.0 a 175.4 b |
0.0 a 174.2 b |
0.0 a 166.7 b |
0.0 a 169.0 b |
||
BLYP | 0.0 a -47.6 b |
0.0 a 70.0 b |
0.0 a 70.0 b |
0.0 a 108.7 b |
0.0 a 137.3 b |
0.0 a 137.3 b |
0.0 a 124.1 b |
0.0 a 133.0 b |
0.0 a 133.0 b |
0.0 a 144.1 b |
0.0 a 126.7 b |
0.0 a 134.6 b |
0.0 a 134.8 b |
0.0 a 126.8 b |
0.0 a 129.9 b |
|||
B1B95 | 0.0 a -46.6 b |
0.0 a 81.1 b |
0.0 a 81.1 b |
0.0 a 135.3 b |
0.0 a 168.0 b |
0.0 a 168.0 b |
0.0 a 170.3 b |
0.0 a 177.7 b |
0.0 a 177.7 b |
0.0 a 175.9 b |
0.0 a 171.3 b |
0.0 a 172.7 b |
0.0 a 176.4 b |
0.0 a 173.8 b |
0.0 a 175.8 b |
|||
B3LYP | 0.0 a -52.6 b |
0.0 a 73.7 b |
0.0 a 73.7 b |
0.0 a 124.6 b |
0.0 a 154.8 b |
0.0 a 154.8 b |
0.0 a 156.6 b |
0.0 a 164.3 b |
0.0 a 164.3 b |
0.0 a 162.8 b |
0.0 a 159.4 b |
0.0 a 159.0 b |
0.0 a 164.4 b |
0.0 a 160.7 b |
0.0 a 164.1 b |
|||
B3LYPultrafine | 0.0 a 73.7 b |
0.0 a 154.8 b |
0.0 a 154.8 b |
0.0 a 156.6 b |
0.0 a 164.3 b |
0.0 a 159.4 b |
0.0 a 159.0 b |
0.0 a 164.4 b |
0.0 a 160.7 b |
0.0 a 164.1 b |
||||||||
B3PW91 | 0.0 a -42.3 b |
0.0 a 85.9 b |
0.0 a 85.9 b |
0.0 a 136.3 b |
0.0 a 168.4 b |
0.0 a 168.4 b |
0.0 a 169.1 b |
0.0 a 178.0 b |
0.0 a 178.0 b |
0.0 a 176.2 b |
0.0 a 171.1 b |
0.0 a 172.1 b |
0.0 a 176.8 b |
0.0 a 172.9 b |
0.0 a 176.3 b |
|||
mPW1PW91 | 0.0 a -45.0 b |
0.0 a 85.2 b |
0.0 a 85.2 b |
0.0 a 137.5 b |
0.0 a 170.5 b |
0.0 a 170.5 b |
0.0 a 172.6 b |
0.0 a 180.5 b |
0.0 a 180.5 b |
0.0 a 178.4 b |
0.0 a 173.7 b |
0.0 a 174.8 b |
0.0 a 179.2 b |
0.0 a 176.2 b |
0.0 a 178.6 b |
|||
M06-2X | 0.0 a -69.5 b |
0.0 a 64.2 b |
0.0 a 64.2 b |
0.0 a 126.1 b |
0.0 a 156.9 b |
0.0 a 156.9 b |
0.0 a 159.7 b |
0.0 a 165.7 b |
0.0 a 165.7 b |
0.0 a 166.9 b |
0.0 a 158.7 b |
0.0 a 161.0 b |
0.0 a 167.3 b |
0.0 a 162.2 b |
0.0 a 166.7 b |
|||
PBEPBE | 0.0 a -32.6 b |
0.0 a 87.2 b |
0.0 a 87.2 b |
0.0 a 121.2 b |
0.0 a 153.0 b |
0.0 a 153.0 b |
0.0 a 138.7 b |
0.0 a 147.8 b |
0.0 a 147.8 b |
0.0 a 159.6 b |
0.0 a 140.7 b |
0.0 a 149.1 b |
0.0 a 149.6 b |
0.0 a 141.2 b |
0.0 a 144.4 b |
|||
PBEPBEultrafine | 0.0 a 87.2 b |
0.0 a 153.1 b |
0.0 a 153.1 b |
0.0 a 138.7 b |
0.0 a 147.8 b |
0.0 a 140.8 b |
0.0 a 149.1 b |
0.0 a 149.6 b |
0.0 a 141.2 b |
0.0 a 144.4 b |
||||||||
PBE1PBE | 0.0 a -43.2 b |
0.0 a 86.7 b |
0.0 a 86.7 b |
0.0 a 139.5 b |
0.0 a 172.8 b |
0.0 a 172.8 b |
0.0 a 174.6 b |
0.0 a 182.8 b |
0.0 a 182.8 b |
0.0 a 180.4 b |
0.0 a 175.8 b |
0.0 a 177.2 b |
0.0 a 181.1 b |
0.0 a 178.4 b |
0.0 a 180.3 b |
|||
HSEh1PBE | 0.0 a -43.4 b |
0.0 a 87.0 b |
0.0 a 87.0 b |
0.0 a 138.9 b |
0.0 a 172.1 b |
0.0 a 172.1 b |
0.0 a 173.9 b |
0.0 a 181.9 b |
0.0 a 181.9 b |
0.0 a 180.1 b |
0.0 a 175.5 b |
0.0 a 176.4 b |
0.0 a 180.6 b |
0.0 a 177.6 b |
0.0 a 180.0 b |
|||
TPSSh | 0.0 a -46.7 b |
0.0 a 71.1 b |
0.0 a 71.1 b |
0.0 a 121.1 b |
0.0 a 152.2 b |
0.0 a 152.2 b |
0.0 a 151.4 b |
0.0 a 158.0 b |
0.0 a 158.0 b |
0.0 a 159.9 b |
0.0 a 153.1 b |
0.0 a 154.9 b |
0.0 a 160.3 b |
0.0 a 154.4 b |
0.0 a 158.6 b |
|||
wB97X-D | 0.0 a -54.2 b |
0.0 a 82.9 b |
0.0 a 82.9 b |
0.0 a 133.9 b |
0.0 a 164.7 b |
0.0 a 164.7 b |
0.0 a 167.0 b |
0.0 a 174.9 b |
0.0 a 174.9 b |
0.0 a 173.0 b |
0.0 a 168.5 b |
0.0 a 169.4 b |
0.0 a 173.7 b |
0.0 a 170.7 b |
0.0 a 173.4 b |
|||
B97D3 | 0.0 a -38.3 b |
0.0 a 80.6 b |
0.0 a 80.6 b |
0.0 a 117.7 b |
0.0 a 151.1 b |
0.0 a 151.1 b |
0.0 a 136.9 b |
0.0 a 145.3 b |
0.0 a 145.3 b |
0.0 a 157.9 b |
0.0 a 143.8 b |
0.0 a 139.0 b |
0.0 a 146.4 b |
0.0 a 148.0 b |
0.0 a 139.1 b |
0.0 a 143.0 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 | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 0.0 a -66.6 b |
0.0 a 68.4 b |
0.0 a 68.4 b |
0.0 a 117.5 b |
0.0 a 178.5 b |
0.0 a 178.5 b |
0.0 a 186.0 b |
0.0 a 197.8 b |
0.0 a 197.8 b |
0.0 a 198.4 b |
0.0 a 187.2 b |
0.0 a 189.5 b |
0.0 a 196.8 b |
0.0 a 194.5 b |
0.0 a 197.2 b |
||
MP2=FULL | 0.0 a -66.5 b |
0.0 a 68.6 b |
0.0 a 68.6 b |
0.0 a 117.6 b |
0.0 a 180.1 b |
0.0 a 180.1 b |
0.0 a 187.6 b |
0.0 a 199.5 b |
0.0 a 199.5 b |
0.0 a 202.6 b |
0.0 a 188.1 b |
0.0 a 190.4 b |
0.0 a 203.6 b |
0.0 a 195.8 b |
0.0 a 205.3 b |
|||
MP3 | 0.0 a 144.5 b |
0.0 a 147.5 b |
0.0 a 145.6 b |
0.0 a 152.0 b |
0.0 a 160.5 b |
|||||||||||||
MP3=FULL | 0.0 a 38.8 b |
0.0 a 38.8 b |
0.0 a 96.5 b |
0.0 a 146.1 b |
0.0 a 146.1 b |
0.0 a 149.0 b |
0.0 a 160.7 b |
0.0 a 160.7 b |
0.0 a 169.5 b |
0.0 a 146.5 b |
0.0 a 152.9 b |
0.0 a 167.7 b |
0.0 a 158.3 b |
0.0 a 168.3 b |
||||
MP4 | 0.0 a 49.0 b |
0.0 a 148.3 b |
0.0 a 167.6 b |
0.0 a 155.9 b |
0.0 a 157.4 b |
0.0 a 167.7 b |
0.0 a 160.0 b |
0.0 a 167.1 b |
||||||||||
MP4=FULL | 0.0 a 49.2 b |
0.0 a 150.1 b |
0.0 a 169.8 b |
0.0 a 158.3 b |
0.0 a 175.3 b |
0.0 a 161.9 b |
0.0 a 176.6 b |
|||||||||||
B2PLYP | 0.0 a -51.2 b |
0.0 a 68.2 b |
0.0 a 68.2 b |
0.0 a 119.1 b |
0.0 a 158.9 b |
0.0 a 158.9 b |
0.0 a 163.3 b |
0.0 a 171.6 b |
0.0 a 171.6 b |
0.0 a 170.3 b |
0.0 a 164.3 b |
0.0 a 165.3 b |
0.0 a 170.7 b |
0.0 a 168.2 b |
0.0 a 170.5 b |
|||
B2PLYP=FULL | 0.0 a -51.2 b |
0.0 a 68.3 b |
0.0 a 68.3 b |
0.0 a 119.2 b |
0.0 a 159.4 b |
0.0 a 159.4 b |
0.0 a 163.7 b |
0.0 a 172.1 b |
0.0 a 172.1 b |
0.0 a 171.5 b |
0.0 a 164.6 b |
0.0 a 165.6 b |
0.0 a 172.6 b |
0.0 a 168.6 b |
0.0 a 172.8 b |
|||
B2PLYP=FULLultrafine | 0.0 a -51.2 b |
0.0 a 68.3 b |
0.0 a 68.3 b |
0.0 a 119.2 b |
0.0 a 159.4 b |
0.0 a 163.7 b |
0.0 a 172.1 b |
0.0 a 172.1 b |
0.0 a 171.5 b |
0.0 a 164.6 b |
0.0 a 168.6 b |
|||||||
Configuration interaction | CID | 0.0 a 39.0 b |
0.0 a 39.0 b |
0.0 a 100.2 b |
0.0 a 152.9 b |
0.0 a 166.9 b |
||||||||||||
CISD | 0.0 a 38.7 b |
0.0 a 38.7 b |
0.0 a 97.9 b |
0.0 a 151.6 b |
0.0 a 166.1 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 21.5 b |
0.0 a 21.5 b |
0.0 a 73.1 b |
0.0 a 131.9 b |
0.0 a 131.9 b |
0.0 a 134.9 b |
0.0 a 148.4 b |
0.0 a 148.4 b |
0.0 a 154.3 b |
0.0 a 135.2 b |
0.0 a 139.4 b |
0.0 a 151.0 b |
0.0 a 143.9 b |
||||
QCISD(T) | 0.0 a 135.1 b |
0.0 a 151.0 b |
0.0 a 138.6 b |
0.0 a 142.0 b |
0.0 a 152.2 b |
0.0 a 147.0 b |
0.0 a 151.7 b |
|||||||||||
QCISD(T)=FULL | 0.0 a 136.8 b |
0.0 a 140.9 b |
0.0 a 142.9 b |
0.0 a 159.7 b |
0.0 a 148.4 b |
0.0 a 160.5 b |
||||||||||||
Coupled Cluster | CCD | 0.0 a 26.3 b |
0.0 a 26.3 b |
0.0 a 85.8 b |
0.0 a 139.8 b |
0.0 a 139.8 b |
0.0 a 143.7 b |
0.0 a 154.8 b |
0.0 a 154.8 b |
0.0 a 161.5 b |
0.0 a 141.9 b |
0.0 a 147.3 b |
0.0 a 157.6 b |
0.0 a 153.1 b |
0.0 a 157.4 b |
|||
CCSD | 0.0 a 133.6 b |
0.0 a 155.4 b |
0.0 a 136.5 b |
0.0 a 140.9 b |
0.0 a 152.0 b |
0.0 a 145.9 b |
0.0 a 151.4 b |
|||||||||||
CCSD=FULL | 0.0 a 135.4 b |
0.0 a 159.9 b |
0.0 a 137.7 b |
0.0 a 141.9 b |
0.0 a 159.6 b |
0.0 a 147.4 b |
0.0 a 160.2 b |
|||||||||||
CCSD(T) | 0.0 a 135.6 b |
0.0 a 135.6 b |
0.0 a 139.6 b |
0.0 a 151.6 b |
0.0 a 151.6 b |
0.0 a 156.4 b |
0.0 a 139.4 b |
0.0 a 142.6 b |
0.0 a 152.9 b |
0.0 a 147.7 b |
0.0 a 152.5 b |
|||||||
CCSD(T)=FULL | 0.0 a 137.3 b |
0.0 a 140.5 b |
0.0 a 143.6 b |
0.0 a 160.3 b |
0.0 a 149.1 b |
0.0 a 161.2 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 | 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 71.4 b |
0.0 a 132.5 b |
0.0 a 77.4 b |
0.0 a 138.3 b |
0.0 a 72.9 b |
0.0 a 73.5 b |
0.0 a 156.4 b |
||
density functional | B3LYP | 0.0 a 104.6 b |
0.0 a 137.3 b |
0.0 a 106.8 b |
0.0 a 141.2 b |
0.0 a 114.2 b |
0.0 a 114.8 b |
0.0 a 166.0 b |
||
PBEPBE | 0.0 a 147.2 b |
|||||||||
wB97X-D | 0.0 a 112.8 b |
0.0 a 146.1 b |
0.0 a 115.2 b |
0.0 a 150.3 b |
0.0 a 119.9 b |
0.0 a 120.6 b |
||||
Moller Plesset perturbation | MP2 | 0.0 a 106.9 b |
0.0 a 164.9 b |
0.0 a 114.7 b |
0.0 a 168.1 b |
0.0 a 111.2 b |
0.0 a 111.6 b |
0.0 a 199.9 b |