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 | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0060 | 0.0009 | -0.1258 | -0.1128 | 0.0033 | 0.0057 | 0.0294 | 0.0771 | 0.0042 | -0.0884 | 0.0014 | 0.0014 | 0.0405 | 0.0151 | 0.0376 | -0.0212 | 0.0223 | 0.0093 |
MP3=FULL | 0.0318 | 0.0228 | 0.0014 | 0.0013 | 0.0099 | 0.0094 | |||||||||||||
MP4=FULL | 0.0003 | -0.0948 | 0.0047 | 0.0014 | 0.0105 | 0.0460 | 0.0204 | 0.0097 | |||||||||||
B2PLYP=FULL | -0.0000 | -0.0069 | 0.0001 | 0.0002 | -0.0004 | 0.0013 | 0.0064 | 0.0014 | 0.0014 | 0.0015 | 0.0004 | 0.0005 | -0.0271 | 0.0119 | 0.0059 | 0.0028 | |||
Quadratic configuration interaction | QCISD(T)=FULL | -0.0967 | 0.0014 | 0.0104 | 0.0459 | 0.0203 | 0.0095 | ||||||||||||
Coupled Cluster | CCSD=FULL | -0.0954 | 0.0046 | 0.0014 | 0.0014 | 0.0100 | 0.0161 | 0.0440 | 0.0202 | 0.0239 | 0.0092 | ||||||||
CCSD(T)=FULL | -0.0966 | 0.0015 | 0.0014 | 0.0104 | 0.0167 | 0.0456 | 0.0203 | 0.0247 | 0.0095 | ||||||||||
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 | cc-pCVTZ |