|   | 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 |