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** | 6-31+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 | 0.0101 | 0.0182 | 0.0191 | -0.1109 | 0.0610 | 0.0547 | -0.1112 | 0.0110 | 0.1395 | 0.0484 | 0.1069 | 0.1137 | 0.0529 | 0.1264 | 0.1255 | |
MP3=FULL | 0.1259 | 0.0118 | |||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.0397 | 0.0145 | 0.0294 | 0.0789 | 0.0859 | 0.0332 | 0.0921 | 0.0944 | ||||||||
STO-3G | 3-21G | 3-21G* | 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 |