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 | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0001 | -0.0004 | 0.0005 | -0.0006 | 0.0027 | 0.0021 | 0.0021 | 0.0081 | 0.0020 | 0.0120 | 0.0077 | 0.0001 | 0.0006 | 0.0048 | 0.0034 | -0.0000 | 0.0076 | 0.0046 | 0.0002 | 0.0090 |
MP3=FULL | -0.0075 | 0.0042 | 0.0060 | -0.0001 | 0.0004 | 0.0037 | 0.0001 | 0.0081 | |||||||||||||
MP4=FULL | -0.0003 | 0.0025 | 0.0015 | 0.0072 | 0.0007 | 0.0044 | -0.0001 | 0.0062 | 0.0004 | 0.0083 | |||||||||||
B2PLYP=FULL | 0.0000 | 0.0003 | 0.0002 | -0.0001 | 0.0096 | 0.0007 | 0.0007 | 0.0006 | 0.0006 | 0.0025 | 0.0023 | 0.0001 | 0.0002 | 0.0054 | 0.0000 | 0.0022 | 0.0001 | 0.0027 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0025 | 0.0071 | 0.0007 | 0.0045 | 0.0002 | 0.0078 | 0.0003 | 0.0084 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0121 | 0.0092 | 0.0069 | 0.0009 | 0.0008 | 0.0045 | 0.0040 | 0.0002 | 0.0073 | 0.0045 | 0.0004 | 0.0089 | ||||||||
CCSD(T)=FULL | 0.0024 | 0.0071 | 0.0005 | 0.0007 | 0.0044 | 0.0034 | -0.0000 | 0.0078 | 0.0046 | 0.0003 | 0.0084 | ||||||||||
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 | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |