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 | 0.0018 | 0.0013 | 0.0013 | 0.0022 | 0.1079 | 0.0092 | 0.0104 | 0.1368 | 0.0123 | 0.0546 | 0.0032 | 0.0098 | 0.0521 | 0.0339 | 0.0497 | 0.0721 | 0.0376 |
MP3=FULL | -0.1136 | 0.0110 | ||||||||||||||||
Coupled Cluster | CCSD(T)=FULL | 0.0130 | 0.0059 | 0.0113 | 0.0684 | 0.0427 | 0.0526 | 0.0988 | 0.0478 | |||||||||
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 |