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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0400 | 0.0262 | 0.0769 | 0.0003 | -0.4634 | 0.0027 | 0.0018 | -0.4256 | 0.0103 | 0.0060 | 0.0759 | 0.2109 | 1.0085 | 0.2272 |
MP3=FULL | 0.0025 | 0.0011 | 0.0424 | 0.1411 | 0.1788 | ||||||||||
MP4=FULL | 0.0177 | 0.0030 | 0.0193 | 0.1405 | 0.1899 | ||||||||||
Coupled Cluster | CCSD=FULL | 0.0023 | 0.0804 | 0.2507 | 0.2024 | 0.1418 | |||||||||
CCSD(T)=FULL | 0.0018 | 0.0858 | 0.1510 | 0.1675 | 0.1287 | ||||||||||
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 |