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 | PM3 | 3.0511 3 |
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PM6 | 2.7199 3 |
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composite | G2 | 2.9992 1 |
G3 | 2.9992 1 |
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G3B3 | 2.8821 1 |
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G3MP2 | 2.9992 1 |
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G4 | 3.2898 3 |
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CBS-Q | 2.9992 1 |
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 | 3.0711 1 |
3.0528 1 |
3.0073 1 |
3.0051 1 |
3.0704 1 |
3.0073 1 |
3.3895 3 |
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density functional | BLYP | 2.9056 1 |
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B1B95 | 3.0514 1 |
3.0328 1 |
2.9118 1 |
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B3LYP | 3.0459 1 |
3.0275 1 |
2.9650 1 |
2.9619 1 |
3.0195 1 |
2.8888 1 |
3.3118 3 |
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B3LYPultrafine | 2.8941 1 |
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B3PW91 | 2.9384 1 |
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mPW1PW91 | 2.9382 1 |
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M06-2X | 2.8432 1 |
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PBEPBE | 3.3246 3 |
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PBEPBEultrafine | 2.9265 1 |
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PBE1PBE | 2.9280 1 |
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HSEh1PBE | 2.9311 1 |
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TPSSh | 2.9669 1 |
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wB97X-D | 2.9739 1 |
2.9510 1 |
2.8933 1 |
2.8909 1 |
2.9841 1 |
2.8906 1 |
2.8946 1 |
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B97D3 | 2.9960 1 |
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Moller Plesset perturbation | MP2 | 3.0954 1 |
3.0371 1 |
2.9991 1 |
2.9739 1 |
3.0767 1 |
2.9969 1 |
3.3656 3 |
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MP2=FULL | 2.9353 1 |
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B2PLYP | 2.9204 1 |
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B2PLYP=FULL | 2.9037 1 |
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B2PLYP=FULLultrafine | 2.9037 1 |
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Configuration interaction | CID | 2.9639 1 |
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CISD | 2.9649 1 |
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Quadratic configuration interaction | QCISD | 2.9649 1 |
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QCISD(T) | 2.9654 1 |
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QCISD(T)=FULL | 2.9247 1 |
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Coupled Cluster | CCD | 2.9639 1 |
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CCSD | 2.9649 1 |
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CCSD=FULL | 2.9264 1 |
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CCSD(T) | 2.9654 1 |
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CCSD(T)=FULL | 2.9252 1 |