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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length |
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0007 | 0.0227 | 0.0211 | 0.0003 | 0.4992 | 0.0024 | 0.0024 | 0.5155 | 0.0070 | 0.0021 | 0.0845 |
MP3=FULL | 0.0024 | 0.0023 | 0.0949 | |||||||||
MP4=FULL | 0.0259 | 0.0024 | 0.0066 | |||||||||
B2PLYP=FULL | -0.0002 | 0.0104 | 0.0086 | 0.0001 | 0.0007 | 0.0007 | 0.0007 | 0.0020 | 0.0020 | 0.0006 | 0.0266 | |
Quadratic configuration interaction | QCISD(T)=FULL | 0.0023 | ||||||||||
Coupled Cluster | CCSD=FULL | 0.0027 | 0.0953 | |||||||||
CCSD(T)=FULL | 0.0023 | 0.0970 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP |