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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 | FCN | 1495507 | Cyanogen fluoride | 0.0 | ![]() |
| b | CNF | 866495150 | iso cyanogen fluoride | ![]() |
| composite | G3B3 | 0.0 a 288.7 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 0.0 a 201.2 b |
0.0 a 275.3 b |
0.0 a 275.3 b |
0.0 a 273.5 b |
0.0 a 298.7 b |
0.0 a 294.6 b |
0.0 a 299.7 b |
0.0 a 300.0 b |
0.0 a 301.4 b |
0.0 a 299.1 b |
0.0 a 293.7 b |
0.0 a 298.7 b |
0.0 a 300.0 b |
0.0 a 295.5 b |
0.0 a 299.8 b |
0.0 a 299.8 b |
||
| density functional | LSDA | 0.0 a 243.7 b |
0.0 a 280.9 b |
0.0 a 280.9 b |
0.0 a 273.4 b |
0.0 a 283.1 b |
0.0 a 283.1 b |
0.0 a 276.9 b |
0.0 a 288.9 b |
0.0 a 288.9 b |
0.0 a 283.6 b |
0.0 a 278.1 b |
0.0 a 284.4 b |
0.0 a 279.7 b |
|||||
| BLYP | 0.0 a 221.5 b |
0.0 a 262.7 b |
0.0 a 262.7 b |
0.0 a 254.9 b |
0.0 a 271.6 b |
0.0 a 271.6 b |
0.0 a 265.6 b |
0.0 a 276.4 b |
0.0 a 274.7 b |
0.0 a 266.0 b |
0.0 a 275.3 b |
0.0 a 275.0 b |
|||||||
| B1B95 | 0.0 a 231.9 b |
0.0 a 287.5 b |
0.0 a 287.5 b |
0.0 a 286.1 b |
0.0 a 286.5 b |
0.0 a 297.7 b |
0.0 a 293.6 b |
0.0 a 301.8 b |
0.0 a 301.8 b |
0.0 a 286.5 b |
0.0 a 293.1 b |
0.0 a 286.4 b |
0.0 a 283.5 b |
0.0 a 286.9 b |
|||||
| B3LYP | 0.0 a 223.2 b |
0.0 a 272.7 b |
0.0 a 272.7 b |
0.0 a 266.8 b |
0.0 a 283.0 b |
0.0 a 283.0 b |
0.0 a 277.9 b |
0.0 a 287.2 b |
0.0 a 284.9 b |
0.0 a 286.6 b |
0.0 a 277.4 b |
0.0 a 285.8 b |
0.0 a 279.7 b |
0.0 a 286.0 b |
|||||
| B3LYPultrafine | 0.0 a 283.0 b |
0.0 a 286.0 b |
|||||||||||||||||
| B3PW91 | 0.0 a 228.3 b |
0.0 a 275.1 b |
0.0 a 275.1 b |
0.0 a 269.8 b |
0.0 a 284.0 b |
0.0 a 284.0 b |
0.0 a 279.5 b |
0.0 a 288.4 b |
0.0 a 285.5 b |
0.0 a 279.5 b |
0.0 a 285.6 b |
0.0 a 285.9 b |
|||||||
| mPW1PW91 | 0.0 a 228.2 b |
0.0 a 276.9 b |
0.0 a 276.9 b |
0.0 a 271.6 b |
0.0 a 285.7 b |
0.0 a 285.7 b |
0.0 a 281.2 b |
0.0 a 290.0 b |
0.0 a 287.2 b |
0.0 a 281.4 b |
0.0 a 287.0 b |
||||||||
| M06-2X | 0.0 a 275.7 b |
0.0 a 284.6 b |
0.0 a 285.7 b |
0.0 a 286.6 b |
0.0 a 287.3 b |
||||||||||||||
| PBEPBE | 0.0 a 231.2 b |
0.0 a 268.2 b |
0.0 a 268.2 b |
0.0 a 261.2 b |
0.0 a 274.6 b |
0.0 a 274.6 b |
0.0 a 269.2 b |
0.0 a 279.1 b |
0.0 a 276.6 b |
0.0 a 270.2 b |
0.0 a 276.5 b |
0.0 a 276.3 b |
|||||||
| PBEPBEultrafine | 0.0 a 274.6 b |
||||||||||||||||||
| PBE1PBE | 0.0 a 285.7 b |
||||||||||||||||||
| HSEh1PBE | 0.0 a 277.6 b |
0.0 a 286.1 b |
0.0 a 281.4 b |
0.0 a 287.0 b |
|||||||||||||||
| TPSSh | 0.0 a 275.6 b |
0.0 a 271.2 b |
0.0 a 278.3 b |
0.0 a 277.6 b |
|||||||||||||||
| wB97X-D | 0.0 a 273.0 b |
0.0 a 284.0 b |
0.0 a 279.6 b |
0.0 a 287.3 b |
0.0 a 286.3 b |
0.0 a 266.6 b |
0.0 a 285.2 b |
0.0 a 285.7 b |
|||||||||||
| B97D3 | 0.0 a 266.0 b |
0.0 a 274.9 b |
0.0 a 269.8 b |
0.0 a 278.8 b |
0.0 a 278.6 b |
0.0 a 278.1 b |
0.0 a 276.6 b |
0.0 a 276.7 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 0.0 a 270.3 b |
0.0 a 308.7 b |
0.0 a 308.7 b |
0.0 a 311.4 b |
0.0 a 315.4 b |
0.0 a 315.4 b |
0.0 a 309.4 b |
0.0 a 316.8 b |
0.0 a 319.1 b |
0.0 a 317.3 b |
0.0 a 310.8 b |
0.0 a 313.4 b |
0.0 a 308.9 b |
0.0 a 313.8 b |
||||
| MP2=FULL | 0.0 a 270.2 b |
0.0 a 308.5 b |
0.0 a 308.5 b |
0.0 a 311.4 b |
0.0 a 316.8 b |
0.0 a 316.8 b |
0.0 a 310.3 b |
0.0 a 317.4 b |
0.0 a 321.2 b |
0.0 a 311.3 b |
0.0 a 316.1 b |
0.0 a 309.5 b |
0.0 a 316.4 b |
||||||
| MP3=FULL | 0.0 a 296.8 b |
0.0 a 290.2 b |
|||||||||||||||||
| MP4 | 0.0 a 273.6 b |
0.0 a 291.7 b |
0.0 a 292.8 b |
||||||||||||||||
| B2PLYP | 0.0 a 294.6 b |
0.0 a 297.1 b |
0.0 a 295.5 b |
0.0 a 295.6 b |
|||||||||||||||
| Configuration interaction | CID | 0.0 a 286.5 b |
0.0 a 298.2 b |
||||||||||||||||
| CISD | 0.0 a 282.3 b |
0.0 a 297.3 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 | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 0.0 a 274.8 b |
0.0 a 275.5 b |
0.0 a 290.7 b |
0.0 a 290.7 b |
0.0 a 284.5 b |
0.0 a 290.7 b |
0.0 a 295.8 b |
0.0 a 284.6 b |
0.0 a 291.2 b |
0.0 a 291.5 b |
||||||||
| QCISD(T) | 0.0 a 288.4 b |
||||||||||||||||||
| Coupled Cluster | CCD | 0.0 a 287.4 b |
0.0 a 290.2 b |
0.0 a 295.9 b |
0.0 a 295.9 b |
0.0 a 290.0 b |
0.0 a 294.6 b |
0.0 a 299.4 b |
0.0 a 289.2 b |
0.0 a 294.5 b |
0.0 a 295.2 b |
||||||||
| CCSD | 0.0 a 292.5 b |
0.0 a 297.1 b |
0.0 a 292.4 b |
0.0 a 292.8 b |
|||||||||||||||
| CCSD=FULL | 0.0 a 294.2 b |
0.0 a 299.8 b |
0.0 a 296.0 b |
0.0 a 296.4 b |
|||||||||||||||
| CCSD(T) | 0.0 a 288.8 b |
0.0 a 289.1 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 | cc-pVQZ | 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 245.3 b |
0.0 a 283.8 b |
0.0 a 248.8 b |
0.0 a 291.0 b |
0.0 a 258.0 b |
0.0 a 258.1 b |
0.0 a 299.7 b |
||
| density functional | B3LYP | 0.0 a 229.3 b |
0.0 a 259.4 b |
0.0 a 233.3 b |
0.0 a 266.8 b |
0.0 a 250.6 b |
0.0 a 250.8 b |
0.0 a 285.9 b |
||
| PBEPBE | 0.0 a 276.7 b |
|||||||||
| Moller Plesset perturbation | MP2 | 0.0 a 276.1 b |
0.0 a 300.0 b |
0.0 a 282.4 b |
0.0 a 303.7 b |
0.0 a 294.4 b |
0.0 a 294.7 b |
0.0 a 315.4 b |