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 | -0.0000 | 0.0016 | 0.0002 | 0.0067 | 0.0067 | 0.0069 | 0.0056 | 0.0056 | 0.0158 | 0.0124 | -0.0009 | 0.0016 | 0.0058 | 0.0039 | 0.0006 | 0.0111 | 0.0051 | 0.0007 | 0.0125 |
B2PLYP=FULL | 0.0000 | -0.0000 | 0.0005 | 0.0000 | 0.0022 | 0.0022 | 0.0022 | 0.0017 | 0.0017 | 0.0048 | 0.0039 | -0.0002 | 0.0005 | 0.0018 | 0.0002 | 0.0034 | 0.0002 | 0.0039 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0068 | 0.0017 | 0.0047 | 0.0006 | 0.0100 | 0.0007 | 0.0124 | |||||||||||||
Coupled Cluster | CCSD=FULL | 0.0065 | 0.0136 | 0.0101 | -0.0004 | 0.0015 | 0.0055 | 0.0046 | 0.0006 | 0.0103 | 0.0045 | 0.0006 | 0.0114 | ||||||||
CCSD(T)=FULL | 0.0067 | 0.0098 | -0.0010 | 0.0015 | 0.0064 | 0.0037 | 0.0006 | 0.0099 | 0.0050 | 0.0007 | 0.0117 | ||||||||||
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 |