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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0005 | 0.0012 | 0.0012 | 0.0009 | 0.0107 | 0.0091 | 0.0091 | -0.0034 | 0.0059 | 0.0203 | 0.0063 | 0.0108 | 0.0157 | 0.0200 | 0.0194 | 0.0170 | 0.0222 |
MP3=FULL | 0.0057 | 0.0041 | 0.0016 | 0.0078 | 0.0121 | |||||||||||||
MP4=FULL | 0.0004 | 0.0041 | 0.0009 | 0.0052 | 0.0060 | 0.0099 | 0.0068 | |||||||||||
B2PLYP=FULL | -0.0010 | -0.0001 | -0.0001 | -0.0002 | 0.0034 | 0.0034 | 0.0028 | 0.0011 | 0.0011 | 0.0071 | 0.0016 | 0.0043 | 0.0043 | 0.0072 | 0.0048 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0139 | 0.0297 | 0.0172 | 0.0195 | |||||||||||||
Coupled Cluster | CCSD=FULL | 0.0077 | 0.0210 | 0.0036 | 0.0109 | 0.0128 | 0.0181 | 0.0195 | 0.0148 | 0.0206 | ||||||||
CCSD(T)=FULL | 0.0084 | 0.0053 | 0.0109 | 0.0127 | 0.0173 | 0.0195 | 0.0144 | 0.0200 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ |