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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length | |
| STO-3G | 3-21G | 3-21G* | 6-311G* | ||
|---|---|---|---|---|---|
| Moller Plesset perturbation | MP2=FULL | 0.0000 | -0.0010 | 0.0013 | -0.0033 |
| MP3=FULL | -0.0033 | ||||
| MP4=FULL | -0.0006 | -0.0027 | |||
| B2PLYP=FULL | 0.0000 | -0.0003 | 0.0004 | -0.0010 | |
| Quadratic configuration interaction | QCISD(T)=FULL | -0.0024 | |||
| Coupled Cluster | CCSD=FULL | -0.0015 | |||
| CCSD(T)=FULL | -0.0025 | ||||
| STO-3G | 3-21G | 3-21G* | 6-311G* |