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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Electrostatics > Dipole > Dipole | |
| semi-empirical | PM6 | 1.087 |
|---|---|---|
| molecular mechanics | MM3 | 1.436 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 3.661 | 1.984 | 3.518 | 1.793 | 3.362 | 3.339 | 1.387 | ||
| density functional | B1B95 | 3.102 | 1.655 | |||||||
| B3LYP | 3.110 | 1.710 | 2.926 | 1.502 | 2.800 | 2.743 | 1.203 | |||
| PBEPBE | 1.093 | |||||||||
| wB97X-D | 3.236 | 1.717 | 3.068 | 1.518 | 2.982 | 2.909 | ||||
| Moller Plesset perturbation | MP2 | 3.326 | 1.834 | 3.149 | 1.626 | 2.940 | 2.872 | 1.155 |
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