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 | 0.0004 | 0.0000 | 0.0012 | 0.0003 | 0.0024 | 0.0024 | 0.0023 | 0.0014 | 0.0014 | 0.0103 | 0.0047 | -0.0006 | 0.0012 | 0.0037 | 0.0029 | 0.0008 | 0.0075 | 0.0040 | 0.0007 | 0.0079 |
B2PLYP=FULL | 0.0001 | -0.0001 | 0.0004 | -0.0000 | 0.0008 | 0.0008 | 0.0007 | 0.0003 | 0.0003 | 0.0034 | 0.0015 | -0.0002 | 0.0004 | 0.0012 | 0.0002 | 0.0024 | 0.0002 | 0.0025 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0031 | 0.0049 | 0.0015 | 0.0044 | 0.0003 | 0.0087 | 0.0007 | 0.0090 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0028 | 0.0102 | 0.0051 | -0.0004 | 0.0013 | 0.0041 | 0.0031 | 0.0007 | 0.0077 | 0.0041 | 0.0006 | 0.0082 | ||||||||
CCSD(T)=FULL | 0.0028 | 0.0047 | -0.0005 | 0.0013 | 0.0041 | 0.0030 | 0.0001 | 0.0078 | 0.0040 | 0.0001 | 0.0085 | ||||||||||
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 |