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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* | ||
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Moller Plesset perturbation | MP2=FULL | 0.0051 | -0.0010 | 0.0045 | 0.0064 |
MP3=FULL | 0.0050 | ||||
MP4=FULL | -0.0010 | 0.0066 | |||
B2PLYP=FULL | 0.0015 | -0.0004 | 0.0019 | 0.0026 | |
Quadratic configuration interaction | QCISD(T)=FULL | 0.0062 | |||
Coupled Cluster | CCSD=FULL | 0.0050 | |||
CCSD(T)=FULL | 0.0061 | ||||
STO-3G | 3-21G | 3-21G* | 6-311G* |