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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0231 | 0.0146 | 0.0044 | 0.0000 | 0.0254 | 0.0002 | 0.0002 | 0.0738 | 0.0004 | 0.0005 | 0.0028 | 0.0145 | 0.0502 | 0.0740 | 0.0923 | 0.0871 |
MP3=FULL | -0.0139 | 0.0311 | 0.0020 | 0.0116 | 0.0311 | 0.0498 | 0.0578 | ||||||||||
MP4=FULL | 0.0153 | 0.0002 | 0.0000 | 0.0003 | -0.0031 | -0.0041 | -0.0011 | ||||||||||
B2PLYP=FULL | 0.0024 | 0.0027 | 0.0025 | 0.0000 | 0.0000 | 0.0001 | 0.0000 | -0.0000 | 0.0004 | 0.0007 | 0.0046 | 0.0117 | 0.0294 | 0.0218 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.0049 | 0.1071 | 0.0889 | |||||||||||||
Coupled Cluster | CCSD=FULL | 0.0003 | 0.0028 | 0.0199 | 0.0294 | 0.0509 | 0.0707 | 0.0632 | |||||||||
CCSD(T)=FULL | -0.0002 | 0.0032 | 0.0307 | -0.0636 | 0.0455 | 0.0780 | 0.0698 | ||||||||||
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 | cc-pVDZ | cc-pVTZ | cc-pVQZ | cc-pCVTZ |