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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 > Geometry > Calculated geometry > One type of bond |
semi-empirical | AM1 | 2.0872 4 |
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PM3 | 1.7410 1 |
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PM6 | 1.8348 5 |
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composite | G2 | 1.7324 4 |
G3 | 1.7324 4 |
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G3B3 | 1.7477 5 |
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G4 | 1.7475 5 |
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CBS-Q | 1.7446 4 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
---|---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 1.8214 4 |
1.7646 4 |
1.7727 4 |
1.7397 4 |
1.7650 4 |
1.7909 4 |
1.7338 5 |
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density functional | B1B95 | 1.7951 1 |
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B3LYP | 1.8262 4 |
1.7773 4 |
1.7980 4 |
1.7638 4 |
1.7723 4 |
1.8126 4 |
1.7506 5 |
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PBEPBE | 1.7589 5 |
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Moller Plesset perturbation | MP2 | 1.8446 4 |
1.7944 4 |
1.8052 4 |
1.7716 4 |
1.7855 4 |
1.8245 4 |
1.7551 5 |