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 | 1.5627 3 |
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PM3 | 1.8729 1 |
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PM6 | 1.6686 5 |
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composite | G2 | 1.8053 3 |
G3 | 1.8053 3 |
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G3B3 | 1.7864 3 |
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G3MP2 | 1.8317 1 |
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G4 | 1.7594 5 |
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CBS-Q | 1.8063 3 |
CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
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hartree fock | HF | 1.8752 3 |
1.8162 3 |
1.8670 3 |
1.8159 3 |
1.8621 3 |
1.8486 3 |
1.8035 5 |
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density functional | BLYP | 1.8827 1 |
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B1B95 | 1.8743 1 |
1.8114 1 |
1.8601 1 |
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B3LYP | 1.8421 3 |
1.7999 3 |
1.8363 3 |
1.7973 3 |
1.8283 3 |
1.8156 3 |
1.7689 5 |
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B3LYPultrafine | 1.8656 1 |
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B3PW91 | 1.8618 1 |
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mPW1PW91 | 1.8578 1 |
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M06-2X | 1.8601 1 |
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PBEPBE | 1.8377 5 |
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PBEPBEultrafine | 1.8761 1 |
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PBE1PBE | 1.8584 1 |
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HSEh1PBE | 1.8590 1 |
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TPSSh | 1.8619 1 |
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wB97X-D | 1.9166 1 |
1.8869 1 |
1.8966 1 |
1.8797 1 |
1.8920 1 |
1.8705 1 |
1.8564 1 |
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B97D3 | 1.8776 1 |
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Moller Plesset perturbation | MP2 | 1.8603 3 |
1.7931 3 |
1.8490 3 |
1.7894 3 |
1.8476 3 |
1.8329 3 |
1.7412 5 |
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MP2=FULL | 1.8692 1 |
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B2PLYP | 1.8650 1 |
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B2PLYP=FULL | 1.8642 1 |
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B2PLYP=FULLultrafine | 1.8642 1 |
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Configuration interaction | CID | 1.8545 1 |
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CISD | 1.8548 1 |
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Quadratic configuration interaction | QCISD | 1.8602 1 |
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QCISD(T) | 1.8631 1 |
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QCISD(T)=FULL | 1.8608 1 |
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Coupled Cluster | CCD | 1.8598 1 |
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CCSD | 1.8604 1 |
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CCSD=FULL | 1.8584 1 |
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CCSD(T) | 1.8631 1 |
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CCSD(T)=FULL | 1.8608 1 |