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* | ||
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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* |