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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 | CH2CHCONH2 | 79061 | Acrylamide | 0.0 | ![]() |
| b | CH3OCH2CN | 1738369 | Methoxyacetonitrile | 94.5 | ![]() |
| semi-empirical | AM1 | 0.0 a 242.8 b |
|---|---|---|
| PM3 | 0.0 a 262.4 b |
|
| MNDOd | 0.0 a 28.1 b |
|
| composite | G1 | NC |
| G2MP2 | NC |
|
| G2 | NC |
|
| G3 | 0.0 a 283.1 b |
|
| G3B3 | 0.0 a 264.6 b |
|
| G3MP2 | 0.0 a 283.8 b |
|
| G4 | 0.0 a 56.5 b |
|
| CBS-Q | 0.0 a 282.4 b |
|
| molecular mechanics | MM3 | 0.0 a 397.2 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 144.7 b |
0.0 a 282.7 b |
0.0 a 282.7 b |
0.0 a 329.3 b |
0.0 a 291.9 b |
0.0 a 304.1 b |
0.0 a 311.4 b |
0.0 a 293.8 b |
0.0 a 303.5 b |
0.0 a 296.9 b |
0.0 a 83.2 b |
0.0 a 302.3 b |
0.0 a 303.7 b |
0.0 a 304.1 b |
0.0 a 308.1 b |
0.0 a 304.8 b |
0.0 a 82.6 b |
0.0 a 313.1 b |
| density functional | LSDA | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||
| BLYP | 0.0 a -37.4 b |
0.0 a 272.8 b |
0.0 a 272.8 b |
0.0 a 309.3 b |
0.0 a 79.7 b |
0.0 a 291.5 b |
0.0 a 303.5 b |
0.0 a 289.4 b |
0.0 a 299.4 b |
0.0 a 90.8 b |
NC |
0.0 a 294.0 b |
b |
0.0 a 108.3 b |
NC |
b |
|||
| B1B95 | 0.0 a -34.9 b |
0.0 a 93.3 b |
0.0 a 93.3 b |
0.0 a 135.2 b |
0.0 a 86.4 b |
0.0 a 126.2 b |
0.0 a 316.7 b |
0.0 a 103.8 b |
0.0 a 115.5 b |
0.0 a 107.1 b |
NC |
0.0 a 111.2 b |
0.0 a 103.9 b |
0.0 a 110.4 b |
NC |
0.0 a 109.5 b |
|||
| B3LYP | 0.0 a 175.4 b |
0.0 a 283.7 b |
0.0 a 283.7 b |
0.0 a 322.3 b |
0.0 a 290.1 b |
0.0 a 301.5 b |
0.0 a 312.3 b |
0.0 a 297.4 b |
0.0 a 307.7 b |
0.0 a 93.3 b |
0.0 a | 0.0 a 310.0 b |
0.0 a 303.0 b |
b |
0.0 a 313.9 b |
0.0 a 309.8 b |
b |
||
| B3LYPultrafine | NC |
0.0 a 290.1 b |
NC |
NC |
NC |
NC |
NC |
0.0 a 307.9 b |
NC |
0.0 a 309.8 b |
|||||||||
| B3PW91 | 0.0 a 185.6 b |
0.0 a 296.8 b |
0.0 a 296.8 b |
0.0 a 332.9 b |
0.0 a 299.9 b |
0.0 a 311.6 b |
0.0 a 320.0 b |
0.0 a 305.8 b |
0.0 a 316.5 b |
0.0 a 102.3 b |
NC |
0.0 a 311.6 b |
0.0 a 315.3 b |
0.0 a 114.4 b |
NC |
0.0 a 109.3 b |
|||
| mPW1PW91 | 0.0 a 185.7 b |
0.0 a 294.1 b |
0.0 a 88.9 b |
0.0 a 126.5 b |
0.0 a 297.5 b |
0.0 a 309.3 b |
0.0 a 318.0 b |
0.0 a 302.9 b |
0.0 a 318.3 b |
0.0 a 102.8 b |
NC |
0.0 a 309.1 b |
0.0 a 317.2 b |
0.0 a 114.8 b |
NC |
0.0 a 109.7 b |
|||
| M06-2X | NC |
NC |
0.0 a 279.7 b |
NC |
0.0 a 280.9 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
| PBEPBE | 0.0 a 190.0 b |
0.0 a 289.9 b |
0.0 a 289.8 b |
0.0 a 325.8 b |
0.0 a 295.2 b |
0.0 a 306.7 b |
0.0 a 317.0 b |
0.0 a 302.7 b |
0.0 a 313.4 b |
0.0 a 104.4 b |
NC |
0.0 a 308.0 b |
0.0 a 312.5 b |
0.0 a 317.6 b |
NC |
0.0 a 118.7 b |
|||
| PBEPBEultrafine | NC |
0.0 a 295.1 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||||||||
| PBE1PBE | NC |
NC |
NC |
NC |
0.0 a 303.1 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
| HSEh1PBE | NC |
0.0 a 90.0 b |
NC |
NC |
0.0 a 302.7 b |
NC |
0.0 a 323.5 b |
NC |
NC |
NC |
NC |
NC |
0.0 a 111.4 b |
NC |
NC |
||||
| TPSSh | NC |
NC |
NC |
NC |
0.0 a 283.6 b |
NC |
0.0 a 303.5 b |
NC |
NC |
0.0 a 290.7 b |
NC |
NC |
0.0 a 298.2 b |
NC |
NC |
||||
| wB97X-D | NC |
NC |
0.0 a 89.7 b |
NC |
0.0 a 88.7 b |
NC |
0.0 a 110.0 b |
NC |
0.0 a 105.9 b |
NC |
0.0 a 106.6 b |
0.0 a 110.0 b |
0.0 a 104.9 b |
NC |
0.0 a 106.2 b |
||||
| B97D3 | 0.0 a 289.2 b |
0.0 a 89.7 b |
0.0 a 314.7 b |
0.0 a 310.9 b |
0.0 a | 0.0 a 312.9 b |
0.0 a 309.9 b |
0.0 a 311.9 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 | cc-pV(T+d)Z | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a -145.5 b |
0.0 a 233.0 b |
0.0 a 233.0 b |
0.0 a 269.3 b |
0.0 a 57.4 b |
0.0 a 276.5 b |
b |
0.0 a 65.9 b |
0.0 a 280.8 b |
b |
0.0 a 279.9 b |
0.0 a 278.1 b |
0.0 a 287.6 b |
NC |
NC |
0.0 a 79.5 b |
||
| MP2=FULL | NC |
NC |
NC |
NC |
0.0 a 268.7 b |
0.0 a 277.3 b |
0.0 a 287.8 b |
0.0 a 276.8 b |
0.0 a 282.1 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
|||
| MP3 | 0.0 a 281.6 b |
NC |
NC |
NC |
|||||||||||||||
| MP3=FULL | NC |
NC |
NC |
0.0 a 282.1 b |
NC |
0.0 a 299.7 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
| MP4 | NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
| MP4=FULL | NC |
NC |
NC |
NC |
NC |
||||||||||||||
| B2PLYP | NC |
NC |
NC |
NC |
0.0 a 282.0 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
0.0 a 300.1 b |
NC |
NC |
||||
| B2PLYP=FULL | NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||
| Configuration interaction | CID | NC |
NC |
NC |
0.0 a 286.6 b |
NC |
|||||||||||||
| CISD | NC |
NC |
NC |
0.0 a 286.5 b |
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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a 247.4 b |
NC |
NC |
NC |
0.0 a 283.5 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
| QCISD(T) | NC |
NC |
NC |
NC |
NC |
||||||||||||||
| QCISD(T)=FULL | NC |
NC |
NC |
||||||||||||||||
| Coupled Cluster | CCD | NC |
NC |
NC |
0.0 a 60.7 b |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
NC |
||||||
| CCSD | NC |
NC |
NC |
NC |
|||||||||||||||
| CCSD=FULL | NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
| CCSD(T) | NC |
NC |
NC |
NC |
NC |
NC |
|||||||||||||
| CCSD(T)=FULL | NC |
NC |
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 | 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 319.8 b |
0.0 a 286.6 b |
0.0 a 318.9 b |
0.0 a 285.6 b |
0.0 a 327.4 b |
0.0 a 327.5 b |
0.0 a | ||
| density functional | B1B95 | 0.0 a 120.3 b |
0.0 a 90.2 b |
|||||||
| B3LYP | 0.0 a 312.9 b |
0.0 a 286.5 b |
0.0 a 313.6 b |
0.0 a 287.0 b |
0.0 a 323.8 b |
0.0 a 324.0 b |
0.0 a | |||
| PBEPBE | 0.0 a | |||||||||
| wB97X-D | NC |
NC |
NC |
NC |
NC |
NC |
||||
| Moller Plesset perturbation | MP2 | 0.0 a 255.3 b |
0.0 a 261.4 b |
0.0 a 256.5 b |
0.0 a 265.5 b |
0.0 a 261.6 b |
0.0 a 261.3 b |
0.0 a |
| 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 a | 0.0 a | 0.0 a 317.2 b |
||
| MP2FC// B3LYP/6-31G* | 0.0 a 289.4 b |
|||||
| MP2FC// MP2FC/6-31G* | NC |
NC |
NC |
0.0 a | NC |
|
| MP4// HF/6-31G* | 0.0 a 310.4 b |
|||||
| MP4// MP2/6-31G* | NC |
|||||
| Coupled Cluster | CCSD// HF/6-31G* | 0.0 a 310.5 b |
NC |
NC |
||
| CCSD(T)// HF/6-31G* | 0.0 a | NC |
NC |
|||
| CCSD(T)//B3LYP/6-31G(2df,p) | 0.0 a | 0.0 a | ||||
| CCSD// MP2FC/6-31G* | NC |
NC |
NC |
|||
| CCSD(T)// MP2FC/6-31G* | NC |
NC |