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) | 6-311+G(3df,2p) | TZVP | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0600 | 0.0007 | 0.0035 | -0.0000 | -0.0021 | 0.0000 | 0.0000 | -0.0003 | 0.0020 | 0.0002 | 0.0023 | 0.0139 |
MP3=FULL | 0.0051 | -0.0003 | 0.0015 | 0.0144 | |||||||||
MP4=FULL | 0.0012 | 0.0000 | 0.0018 | 0.0021 | |||||||||
B2PLYP=FULL | 0.0000 | -0.0021 | 0.0013 | -0.0000 | -0.0026 | 0.0000 | -0.0033 | 0.0003 | 0.0005 | 0.0001 | 0.0007 | 0.0048 | |
Quadratic configuration interaction | QCISD(T)=FULL | 0.0000 | 0.0020 | ||||||||||
Coupled Cluster | CCSD=FULL | 0.0000 | 0.0002 | 0.0018 | 0.0142 | ||||||||
CCSD(T)=FULL | 0.0000 | 0.0020 | 0.0144 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP |