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Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology |
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semi-empirical | PM3 | |
---|---|---|
PM6 | ||
composite | G4 | 10.617 |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | Def2TZVPP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 5.691 | 9.315 | 9.315 | 9.290 | 9.210 | 9.210 | 9.322 | 9.292 | ||||||||
density functional | LSDA | 9.079 | 11.366 | 11.366 | 11.425 | 11.276 | 11.276 | 11.476 | 11.474 | 11.474 | 11.231 | 11.287 | 11.448 | 11.446 | |||
BLYP | 8.123 | 10.325 | 10.325 | 10.423 | 10.264 | 10.264 | 10.526 | 10.464 | 10.218 | 10.283 | |||||||
B1B95 | 8.469 | 10.849 | 10.849 | 10.903 | 10.494 | 10.690 | 10.854 | 10.806 | 10.806 | 10.611 | 10.684 | ||||||
B3LYP | 8.274 | 10.604 | 10.604 | 10.675 | 10.504 | 10.504 | 10.716 | 10.667 | 10.667 | 10.444 | 10.716 | 10.508 | 10.655 | ||||
B3LYPultrafine | 10.504 | ||||||||||||||||
B3PW91 | 8.373 | 10.747 | 10.747 | 10.745 | 10.571 | 10.571 | 10.721 | 10.692 | 10.692 | 10.494 | 10.568 | ||||||
mPW1PW91 | 8.308 | 10.674 | 10.722 | 10.712 | 10.489 | 10.489 | 10.644 | 10.602 | 10.646 | 10.453 | 10.484 | ||||||
M06-2X | 10.810 | 10.603 | |||||||||||||||
PBEPBE | 8.329 | 10.578 | 10.578 | 10.615 | 10.453 | 10.453 | 10.661 | 10.605 | 10.605 | 10.390 | 10.618 | 10.467 | |||||
PBE1PBE | 10.509 | ||||||||||||||||
HSEh1PBE | 10.680 | 10.500 | 10.659 | ||||||||||||||
TPSSh | 10.437 | 10.595 | 10.361 | ||||||||||||||
wB97X-D | 10.685 | 10.496 | 10.643 | 10.643 | 10.569 | ||||||||||||
B97D3 | 10.582 | 10.403 | 10.588 | 10.536 | 10.548 | ||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | Def2TZVPP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 8.337 | 10.794 | 10.794 | 10.838 | 10.854 | 11.156 | ||||||||||
MP2=FULL | 11.050 | ||||||||||||||||
MP3=FULL | 10.425 | ||||||||||||||||
B2PLYP | 10.436 | ||||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | Def2TZVPP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 9.595 | 10.123 | ||||||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | Def2TZVPP | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |
daug-cc-pVDZ | daug-cc-pVTZ | daug-cc-pVQZ | Sadlej_pVTZ | CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | ||
---|---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 9.163 | 9.104 | 9.263 | 9.278 | 9.288 | 9.292 | ||||
density functional | B3LYP | 10.678 | 10.453 | 10.754 | 10.597 | 10.817 | 10.806 | ||||
Moller Plesset perturbation | MP2 | 10.842 | 10.992 |