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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 > Energy > Optimized > Energy | |
| semi-empirical | PM3 | |
|---|---|---|
| composite | G1 | -361.493695 |
| G2MP2 | -361.493609 | |
| G2 | -361.492693 | |
| G3 | -362.015351 | |
| G3B3 | -362.018732 | |
| G4 | -362.039631 | |
| CBS-Q | -361.490258 |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | -0.965202 | -0.965224 | -0.965201 | -0.965229 | -0.961637 | -361.436652 | -361.458483 | ||
| density functional | B3LYP | -1.012771 | -1.013266 | -1.013266 | -1.013700 | -1.009683 | -362.361742 | -362.386992 | ||
| PBEPBE | -362.111767 | |||||||||
| Moller Plesset perturbation | MP2 | -0.982637 | -0.986410 | -0.983409 | -0.987350 | -0.979942 | -361.455016 | -361.480883 |
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