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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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| semi-empirical | PM3 | |
|---|---|---|
| PM6 | ||
| composite | G2 | 0.624 |
| G3B3 | 0.626 | |
| G4 | 0.485 |
| 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 | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -5.332 | -0.202 | -0.177 | -0.217 | -0.211 | -0.211 | -0.082 | -0.212 | -0.212 | -0.183 | -0.184 | ||
| density functional | LSDA | -3.215 | 0.909 | 0.899 | 0.897 | 0.877 | 0.877 | 0.916 | 0.863 | 0.863 | 0.885 | |||
| BLYP | -3.952 | 0.382 | 0.390 | 0.365 | 0.350 | 0.350 | 0.440 | 0.331 | 0.331 | 0.363 | ||||
| B1B95 | -4.210 | 0.314 | 0.306 | 0.277 | 0.300 | 0.365 | 0.287 | 0.287 | 0.301 | |||||
| B3LYP | -3.903 | 0.482 | 0.489 | 0.468 | 0.452 | 0.452 | 0.525 | 0.437 | 0.437 | 0.465 | 0.456 | |||
| B3LYPultrafine | 0.452 | |||||||||||||
| B3PW91 | -3.971 | 0.448 | 0.449 | 0.436 | 0.427 | 0.427 | 0.467 | 0.417 | 0.417 | 0.427 | ||||
| mPW1PW91 | -4.040 | 0.450 | 0.450 | 0.428 | 0.420 | 0.420 | 0.465 | 0.411 | 0.411 | 0.420 | ||||
| M06-2X | 0.581 | |||||||||||||
| PBEPBE | -3.910 | 0.491 | 0.493 | 0.477 | 0.464 | 0.464 | 0.519 | 0.451 | 0.451 | 0.465 | ||||
| PBE1PBE | 0.435 | |||||||||||||
| TPSSh | 0.487 | 0.529 | 0.484 | |||||||||||
| wB97X-D | 0.470 | 0.458 | 0.518 | 0.445 | 0.469 | 0.510 | ||||||||
| B97D3 | 0.843 | 0.847 | 0.928 | 0.821 | 0.918 | |||||||||
| 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 | ||
| Moller Plesset perturbation | MP2 | -4.975 | 0.112 | 0.161 | 0.102 | 0.160 | 0.160 | 0.245 | 0.167 | 0.167 | 0.210 | 0.090 | ||
| MP2=FULL | -4.946 | 0.116 | 0.179 | 0.102 | 0.160 | 0.160 | 0.245 | 0.167 | 0.167 | 0.210 | ||||
| MP3 | 0.310 | |||||||||||||
| MP3=FULL | 0.310 | 0.373 | ||||||||||||
| MP4 | 0.368 | 0.382 | 0.379 | |||||||||||
| Configuration interaction | CID | 0.419 | 0.430 | 0.404 | 0.345 | 0.093 | ||||||||
| CISD | 0.421 | 0.435 | 0.405 | 0.351 | 0.099 | |||||||||
| 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 | ||
| Quadratic configuration interaction | QCISD | 0.421 | 0.435 | 0.407 | 0.410 | 0.410 | 0.473 | 0.388 | 0.388 | 0.424 | ||||
| QCISD(T) | 0.416 | |||||||||||||
| Coupled Cluster | CCD | 0.419 | 0.430 | 0.405 | 0.404 | 0.404 | 0.450 | 0.375 | 0.375 | 0.412 | ||||
| CCSD | 0.409 | |||||||||||||
| CCSD(T) | 0.416 | |||||||||||||
| CCSD(T)=FULL | 0.416 | |||||||||||||
| 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 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -0.471 | -0.471 | -0.608 | -0.197 | -0.184 | ||||
| density functional | B3LYP | 0.157 | 0.157 | 0.295 | 0.449 | 0.457 | ||||
| PBEPBE | 0.469 | |||||||||
| Moller Plesset perturbation | MP2 | -0.160 | -0.160 | -0.279 | 0.118 | 0.153 |