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 | C4H4O | 110009 | Furan | 0.0 | |
b | CH3COCCH | 1423605 | 3-butyn-2-one |
composite | G2 | 0.0 a 91.2 b |
---|---|---|
G3 | 0.0 a 90.6 b |
|
G3B3 | 0.0 a 89.5 b |
|
G4 | 0.0 a NC |
|
CBS-Q | 0.0 a 85.3 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 186.9 b |
0.0 a 89.8 b |
0.0 a 89.8 b |
0.0 a 75.3 b |
0.0 a 82.0 b |
0.0 a 83.7 b |
0.0 a 83.2 b |
0.0 a 74.0 b |
0.0 a 75.8 b |
0.0 a 77.7 b |
0.0 a 78.1 b |
0.0 a 75.0 b |
0.0 a 83.1 b |
0.0 a 79.4 b |
0.0 a 81.4 b |
0.0 a 79.6 b |
0.0 a 79.6 b |
density functional | BLYP | 0.0 a 213.0 b |
0.0 a 101.5 b |
0.0 a 101.5 b |
0.0 a 86.9 b |
0.0 a 102.2 b |
0.0 a 103.4 b |
0.0 a 95.4 b |
0.0 a 86.6 b |
0.0 a 88.9 b |
0.0 a 99.8 b |
0.0 a 89.1 b |
0.0 a 86.0 b |
0.0 a 106.7 b |
0.0 a 90.4 b |
0.0 a 98.0 b |
0.0 a 89.6 b |
|
B1B95 | 0.0 a 235.1 b |
0.0 a 130.6 b |
0.0 a 130.6 b |
0.0 a 116.4 b |
0.0 a 134.9 b |
0.0 a 134.9 b |
0.0 a 131.2 b |
0.0 a 123.2 b |
0.0 a 125.3 b |
0.0 a 134.2 b |
0.0 a 127.7 b |
0.0 a 122.3 b |
0.0 a 138.6 b |
0.0 a 129.7 b |
0.0 a 133.4 b |
0.0 a 129.2 b |
||
B3LYP | 0.0 a 221.7 b |
0.0 a 110.9 b |
0.0 a 110.9 b |
0.0 a 97.0 b |
0.0 a 112.7 b |
0.0 a 114.1 b |
0.0 a 107.9 b |
0.0 a 98.4 b |
0.0 a 100.6 b |
0.0 a 109.8 b |
0.0 a 98.3 b |
0.0 a 116.5 b |
0.0 a 102.9 b |
0.0 a 109.7 b |
0.0 a 102.3 b |
|||
B3LYPultrafine | 0.0 a 110.9 b |
0.0 a 112.7 b |
0.0 a 114.1 b |
0.0 a 108.0 b |
0.0 a 98.5 b |
0.0 a 101.7 b |
0.0 a 98.4 b |
0.0 a 116.6 b |
0.0 a 103.0 b |
0.0 a 109.7 b |
0.0 a 102.4 b |
|||||||
B3PW91 | 0.0 a 231.6 b |
0.0 a 126.2 b |
0.0 a 126.2 b |
0.0 a 111.7 b |
0.0 a 129.4 b |
0.0 a 130.7 b |
0.0 a 126.1 b |
0.0 a 117.7 b |
0.0 a 119.7 b |
0.0 a 127.6 b |
0.0 a 121.4 b |
0.0 a 117.4 b |
0.0 a 133.1 b |
0.0 a 122.8 b |
0.0 a 127.6 b |
0.0 a 122.2 b |
||
mPW1PW91 | 0.0 a 236.2 b |
0.0 a 131.7 b |
0.0 a 131.7 b |
0.0 a 116.5 b |
0.0 a 134.2 b |
0.0 a 135.5 b |
0.0 a 131.0 b |
0.0 a 122.8 b |
0.0 a 124.8 b |
0.0 a 132.5 b |
0.0 a 126.4 b |
0.0 a 122.3 b |
0.0 a 137.7 b |
0.0 a 127.9 b |
0.0 a 132.2 b |
0.0 a 127.2 b |
||
M06-2X | 0.0 a 226.9 b |
0.0 a 124.8 b |
0.0 a 124.8 b |
0.0 a 111.4 b |
0.0 a 127.2 b |
0.0 a 128.4 b |
0.0 a 123.9 b |
0.0 a 114.4 b |
0.0 a 116.2 b |
0.0 a 123.6 b |
0.0 a 114.0 b |
0.0 a 131.6 b |
0.0 a 118.6 b |
0.0 a 126.3 b |
0.0 a 117.5 b |
|||
PBEPBE | 0.0 a 235.8 b |
0.0 a 127.8 b |
0.0 a 127.8 b |
0.0 a 111.1 b |
0.0 a 129.7 b |
0.0 a 131.0 b |
0.0 a 123.9 b |
0.0 a 117.1 b |
0.0 a 119.2 b |
0.0 a 129.3 b |
0.0 a 120.3 b |
0.0 a 116.0 b |
0.0 a 134.0 b |
0.0 a 122.1 b |
0.0 a 126.7 b |
0.0 a 121.3 b |
||
PBEPBEultrafine | 0.0 a 127.9 b |
0.0 a 129.8 b |
0.0 a 131.0 b |
0.0 a 124.0 b |
0.0 a 117.2 b |
0.0 a 120.3 b |
0.0 a 116.1 b |
0.0 a 134.1 b |
0.0 a 122.2 b |
0.0 a 126.8 b |
0.0 a 121.4 b |
|||||||
PBE1PBE | 0.0 a 241.5 b |
0.0 a 135.6 b |
0.0 a 135.6 b |
0.0 a 119.8 b |
0.0 a 138.0 b |
0.0 a 138.0 b |
0.0 a 134.7 b |
0.0 a 126.8 b |
0.0 a 128.8 b |
0.0 a 136.8 b |
0.0 a 130.7 b |
0.0 a 126.3 b |
0.0 a 141.4 b |
0.0 a 132.3 b |
0.0 a 136.1 b |
0.0 a 131.8 b |
||
HSEh1PBE | 0.0 a 239.1 b |
0.0 a 132.2 b |
0.0 a 132.2 b |
0.0 a 117.0 b |
0.0 a 134.8 b |
0.0 a 136.2 b |
0.0 a 131.4 b |
0.0 a 123.2 b |
0.0 a 125.3 b |
0.0 a 133.3 b |
0.0 a 126.9 b |
0.0 a 122.7 b |
0.0 a 138.3 b |
0.0 a 128.3 b |
0.0 a 132.8 b |
0.0 a 127.7 b |
||
TPSSh | 0.0 a 229.9 b |
0.0 a 129.7 b |
0.0 a 129.7 b |
0.0 a 113.9 b |
0.0 a 130.8 b |
0.0 a 132.1 b |
0.0 a 127.5 b |
0.0 a 120.3 b |
0.0 a 122.3 b |
0.0 a 128.9 b |
0.0 a 123.2 b |
0.0 a 119.4 b |
0.0 a 134.9 b |
0.0 a 124.6 b |
0.0 a 129.4 b |
0.0 a 123.8 b |
||
wB97X-D | 0.0 a 226.1 b |
0.0 a 120.2 b |
0.0 a 120.2 b |
0.0 a 108.3 b |
0.0 a 125.7 b |
0.0 a 126.9 b |
0.0 a 122.1 b |
0.0 a 112.5 b |
0.0 a 114.3 b |
0.0 a 122.8 b |
0.0 a 116.2 b |
0.0 a 112.2 b |
0.0 a 128.2 b |
0.0 a 117.3 b |
0.0 a 122.6 b |
0.0 a 116.5 b |
||
B97D3 | 0.0 a 211.5 b |
0.0 a 107.8 b |
0.0 a 107.8 b |
0.0 a 93.2 b |
0.0 a 108.5 b |
0.0 a 109.8 b |
0.0 a 104.2 b |
0.0 a 97.0 b |
0.0 a 99.1 b |
0.0 a 105.2 b |
0.0 a 98.8 b |
0.0 a 95.9 b |
0.0 a 112.6 b |
0.0 a 100.3 b |
0.0 a 105.9 b |
0.0 a 99.4 b |
||
Moller Plesset perturbation | MP3 | 0.0 a 111.9 b |
||||||||||||||||
MP3=FULL | 0.0 a 112.6 b |
0.0 a 113.5 b |
||||||||||||||||
Configuration interaction | CID | 0.0 a 106.9 b |
||||||||||||||||
CISD | 0.0 a 105.3 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 | ||
Quadratic configuration interaction | QCISD | 0.0 a 65.5 b |
0.0 a 97.8 b |
0.0 a 96.1 b |
0.0 a 88.4 b |
|||||||||||||
Coupled Cluster | CCD | 0.0 a 101.9 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 111.1 b |
0.0 a 116.4 b |
0.0 a 80.5 b |
0.0 a 78.0 b |
0.0 a 79.8 b |
0.0 a 79.0 b |
0.0 a 78.7 b |
||
density functional | B3LYP | 0.0 a 126.2 b |
0.0 a 137.1 b |
0.0 a 104.7 b |
0.0 a 107.1 b |
0.0 a 106.3 b |
0.0 a 106.0 b |
0.0 a 102.7 b |
||
PBEPBE | 0.0 a 121.8 b |
|||||||||
wB97X-D | 0.0 a 141.4 b |
0.0 a 153.7 b |
0.0 a 116.1 b |
0.0 a 120.1 b |
0.0 a 117.6 b |
0.0 a 117.1 b |