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 | 0.0020 | 0.0009 | 0.0012 | 0.0049 | 0.0075 | 0.0107 | 0.0109 | 0.0174 | 0.0174 | 0.0199 | 0.0226 | 0.0003 | 0.0015 | 0.0115 | 0.0189 | 0.0028 | 0.0187 | 0.0259 | 0.0041 | 0.0203 |
MP3=FULL | 0.0942 | 0.0191 | |||||||||||||||||||
B2PLYP=FULL | 0.2161 | 0.0008 | 0.0007 | 0.0020 | 0.0032 | 0.0032 | 0.0030 | 0.0049 | 0.0049 | 0.0055 | 0.0055 | 0.0003 | 0.0000 | 0.0009 | 0.0009 | 0.0043 | |||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0068 | 0.0148 | 0.0011 | 0.0082 | 0.0127 | 0.0031 | 0.0148 | |||||||||||||
Coupled Cluster | CCSD=FULL | 0.0153 | 0.0137 | -0.0009 | 0.0133 | 0.0024 | 0.0133 | 0.0178 | 0.0029 | 0.0151 | |||||||||||
CCSD(T)=FULL | 0.0096 | 0.0146 | -0.0008 | 0.0012 | 0.0080 | 0.0121 | 0.0023 | 0.0130 | 0.0174 | 0.0030 | 0.0151 | ||||||||||
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 |