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-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0043 | 0.0029 | 0.0029 | 0.0045 | -0.0142 | 0.0090 | 0.0100 | 0.0003 | 0.0113 | 0.0704 | 0.0041 | 0.0152 | 0.0322 | 0.0741 | 0.0192 | 0.0371 | 0.0700 | 0.0161 | 0.0232 |
MP3=FULL | 0.0208 | 0.0000 | ||||||||||||||||||
MP4=FULL | 0.0021 | 0.0088 | 0.0099 | 0.0159 | 0.0332 | 0.0206 | 0.0394 | 0.0148 | 0.0215 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0083 | 0.0020 | 0.0159 | 0.0307 | 0.0753 | 0.0200 | 0.0375 | 0.0735 | 0.0121 | 0.0179 | |||||||||
CCSD(T)=FULL | 0.0094 | 0.0017 | 0.0165 | 0.0330 | 0.0780 | 0.0209 | 0.0400 | 0.0759 | 0.0131 | 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 | cc-pCVDZ | cc-pCVTZ |