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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 | C5H5N | 2180689 | E-2,4-pentadienenitrile | ![]() |
|
| b | C5H5N | 110861 | Pyridine | 0.0 | ![]() |
| c | C5H5N | 16955354 | Bicyclo[1.1.0]butane-1-carbonitrile | 164.1 | ![]() |
| semi-empirical | AM1 | 0.0 b 323.7 c |
|---|---|---|
| PM3 | 0.0 b 313.5 c |
|
| MNDOd | 0.0 b 266.2 c |
|
| composite | G1 | 0.0 b 210.9 c |
| G2MP2 | 0.0 b 204.6 c |
|
| G2 | 0.0 b 204.5 c |
|
| G3 | 0.0 b 207.9 c |
|
| G3B3 | 0.0 b 204.6 c |
|
| G3MP2 | 0.0 b 211.9 c |
|
| G4 | 0.0 b 203.2 c |
|
| Group additivity | gaw | 346.0 c |
| molecular mechanics | MM3 | 0.0 b 256.6 c |
| 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 | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 b 220.1 c |
0.0 b 260.9 c |
0.0 b 260.9 c |
0.0 b 286.7 c |
0.0 b 223.1 c |
0.0 b 223.2 c |
0.0 b 229.5 c |
0.0 b 219.9 c |
0.0 b 220.7 c |
0.0 b 217.2 c |
0.0 b 222.2 c |
0.0 b 223.6 c |
0.0 b 227.1 c |
0.0 b 223.9 c |
0.0 b 228.8 c |
0.0 b 224.4 c |
0.0 b 223.9 c |
0.0 b |
0.0 b 224.3 c |
| density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||
| BLYP | 0.0 b 253.3 c |
0.0 b 247.7 c |
0.0 b 265.5 c |
0.0 b 232.3 c |
0.0 b 232.8 c |
0.0 b 234.2 c |
0.0 b 227.8 c |
0.0 b 230.1 c |
0.0 b 237.6 c |
0.0 b 231.0 c |
0.0 b 234.9 c |
0.0 b 231.0 c |
||||||||
| B1B95 | 0.0 b 229.4 c |
0.0 b 231.2 c |
0.0 b 231.2 c |
0.0 b 247.7 c |
0.0 b 205.1 c |
0.0 b 205.2 c |
0.0 b 207.2 c |
0.0 b 200.8 c |
0.0 b 201.6 c |
0.0 b 201.8 c |
0.0 b 208.6 c |
0.0 b 205.2 c |
0.0 b 208.6 c |
0.0 b |
0.0 b 205.2 c |
|||||
| B3LYP | 0.0 b 253.2 c |
0.0 b 254.2 c |
0.0 b 254.2 c |
0.0 b 273.7 c |
0.0 b 234.5 c |
0.0 b 234.9 c |
0.0 b 237.4 c |
0.0 b 229.8 c |
0.0 b 230.8 c |
0.0 b 232.1 c |
0.0 b 233.8 c |
0.0 b 233.9 c |
0.0 b 239.5 c |
0.0 b 234.2 c |
0.0 b 239.0 c |
0.0 b 235.0 c |
0.0 b 234.2 c |
0.0 b |
||
| B3LYPultrafine | 0.0 b 234.5 c |
0.0 b |
0.0 b |
0.0 b 235.0 c |
||||||||||||||||
| B3PW91 | 0.0 b 244.1 c |
0.0 b 244.0 c |
0.0 b 244.0 c |
0.0 b 262.3 c |
0.0 b 221.4 c |
0.0 b 221.8 c |
0.0 b 224.2 c |
0.0 b 218.0 c |
0.0 b 218.8 c |
0.0 b 219.4 c |
0.0 b 225.9 c |
0.0 b 221.7 c |
0.0 b 225.8 c |
0.0 b 221.7 c |
||||||
| mPW1PW91 | 0.0 b 244.5 c |
0.0 b 245.9 c |
0.0 b 245.6 c |
0.0 b 264.1 c |
0.0 b 221.9 c |
0.0 b 222.2 c |
0.0 b 224.8 c |
0.0 b 218.5 c |
0.0 b 219.1 c |
0.0 b 219.6 c |
0.0 b 226.4 c |
0.0 b 222.0 c |
0.0 b 226.1 c |
0.0 b 222.0 c |
||||||
| M06-2X | 0.0 b 234.9 c |
0.0 b 198.8 c |
||||||||||||||||||
| PBEPBE | 0.0 b 245.3 c |
0.0 b 236.8 c |
0.0 b 236.8 c |
0.0 b 253.2 c |
0.0 b 217.2 c |
0.0 b 217.6 c |
0.0 b 218.8 c |
0.0 b 212.8 c |
0.0 b 213.8 c |
0.0 b 215.1 c |
0.0 b 221.6 c |
0.0 b 216.8 c |
0.0 b 220.4 c |
0.0 b 216.8 c |
0.0 b |
|||||
| PBEPBEultrafine | 0.0 b 217.1 c |
|||||||||||||||||||
| PBE1PBE | 0.0 b 219.2 c |
|||||||||||||||||||
| HSEh1PBE | 0.0 b 244.9 c |
0.0 b 219.8 c |
0.0 b 222.6 c |
0.0 b 219.8 c |
||||||||||||||||
| TPSSh | 0.0 b 212.8 c |
0.0 b 215.8 c |
0.0 b 210.3 c |
0.0 b 213.7 c |
||||||||||||||||
| wB97X-D | 0.0 b 244.1 c |
0.0 b 223.1 c |
0.0 b 226.0 c |
0.0 b 219.3 c |
0.0 b 220.7 c |
0.0 b 226.0 c |
0.0 b 220.7 c |
0.0 b 220.9 c |
||||||||||||
| B97D3 | 0.0 b 252.3 c |
0.0 b 229.2 c |
0.0 b 231.5 c |
0.0 b 226.4 c |
0.0 b 227.7 c |
0.0 b 229.8 c |
0.0 b 228.5 c |
0.0 b 229.0 c |
||||||||||||
| 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 | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 b 160.3 c |
0.0 b 204.6 c |
0.0 b 204.6 c |
0.0 b 220.2 c |
0.0 b 197.4 c |
0.0 b 196.1 c |
0.0 b 192.0 c |
0.0 b 190.3 c |
0.0 b 196.0 c |
c |
0.0 b 200.5 c |
0.0 b |
0.0 b |
0.0 b |
|||||
| MP2=FULL | 0.0 b 196.5 c |
0.0 b 191.0 c |
0.0 b 189.1 c |
0.0 b |
0.0 b |
|||||||||||||||
| MP3 | 0.0 b 213.1 c |
|||||||||||||||||||
| MP3=FULL | 0.0 b 212.2 c |
NC |
||||||||||||||||||
| B2PLYP | 0.0 b 221.6 c |
NC |
||||||||||||||||||
| 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 | cc-pV(T+d)Z | Sadlej_pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | NC |
0.0 b |
0.0 b |
0.0 b |
|||||||||||||||
| Coupled Cluster | CCD | 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 | aug-cc-pVDZ | aug-cc-pVTZ | cc-pV(T+d)Z | Sadlej_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 b 287.3 c |
0.0 b 222.2 c |
0.0 b 288.0 c |
0.0 b 224.0 c |
0.0 b 297.6 c |
0.0 b 296.8 c |
0.0 b 224.0 c |
||
| density functional | B1B95 | 0.0 b 242.8 c |
0.0 b 200.7 c |
|||||||
| B3LYP | 0.0 b 272.3 c |
0.0 b 233.7 c |
0.0 b 277.9 c |
0.0 b 237.6 c |
0.0 b 284.4 c |
0.0 b 284.1 c |
0.0 b 234.5 c |
|||
| PBEPBE | 0.0 b 216.9 c |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 b 211.1 c |
0.0 b 187.6 c |
0.0 b 217.6 c |
0.0 b 198.2 c |
0.0 b 224.4 c |
0.0 b 223.6 c |
0.0 b 203.5 c |
| 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | cc-pV(T+d)Z | ||
|---|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2FC// HF/6-31G* | 0.0 b 331.7 c |
0.0 b 174.9 c |
0.0 b 174.9 c |
||
| MP2FC// B3LYP/6-31G* | 0.0 b 204.2 c |
|||||
| MP2FC// MP2FC/6-31G* | 0.0 b 203.8 c |
0.0 b |
0.0 b 206.9 c |
0.0 b 209.1 c |
0.0 b 206.9 c |
|
| MP4// MP2/6-31G* | 0.0 b 199.3 c |
|||||
| Coupled Cluster | CCSD// HF/6-31G* | NC |
NC |
|||
| CCSD(T)// HF/6-31G* | NC |
NC |
||||
| CCSD// MP2FC/6-31G* | 0.0 b 207.2 c |
0.0 b 210.8 c |
0.0 b 210.8 c |
|||
| CCSD(T)// MP2FC/6-31G* | 0.0 b 211.3 c |
0.0 b |
0.0 b |