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 | 0.0016 | 0.0008 | -0.0006 | 0.0002 | -0.0012 | 0.0079 | 0.0078 | 0.0041 | 0.0179 | 0.0070 | 0.0099 | -0.0014 | 0.0009 | 0.0080 | 0.0192 | 0.0051 | 0.0148 | 0.0297 | 0.0061 | 0.0119 |
MP3=FULL | -0.0031 | 0.0068 | -0.0033 | 0.0007 | 0.0060 | ||||||||||||||||
MP4=FULL | 0.0013 | -0.0042 | 0.0170 | 0.0012 | 0.0103 | 0.0057 | 0.0154 | ||||||||||||||
B2PLYP=FULL | 0.0014 | 0.0005 | -0.0001 | 0.0006 | -0.0006 | 0.0026 | 0.0026 | 0.0019 | 0.0066 | 0.0034 | 0.0043 | -0.0005 | 0.0004 | 0.0058 | 0.0024 | 0.0070 | 0.0028 | 0.0064 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.0046 | 0.0078 | 0.0011 | 0.0101 | 0.0066 | 0.0149 | 0.0078 | 0.0128 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.0034 | 0.0107 | 0.0121 | -0.0006 | 0.0014 | 0.0106 | 0.0218 | 0.0064 | 0.0148 | 0.0321 | 0.0076 | 0.0128 | ||||||||
CCSD(T)=FULL | -0.0045 | 0.0081 | -0.0021 | 0.0011 | 0.0100 | 0.0216 | 0.0065 | 0.0149 | 0.0329 | 0.0077 | 0.0128 | ||||||||||
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 |