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** | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0018 | -0.0010 | 0.0002 | -0.0013 | -0.0002 | 0.0016 | 0.0016 | 0.0076 | 0.0074 | 0.0114 | 0.0011 | 0.0078 | 0.1495 | 0.0222 | 0.0423 | 0.3504 | 0.0272 |
MP3=FULL | 0.0028 | 0.0016 | 0.0255 | |||||||||||||||
MP4=FULL | -0.0012 | 0.0014 | 0.0073 | 0.0028 | 0.0089 | 0.0236 | 0.0467 | 0.0266 | ||||||||||
B2PLYP=FULL | 0.0088 | |||||||||||||||||
Coupled Cluster | CCSD=FULL | 0.0015 | 0.0105 | 0.0020 | 0.0077 | 0.1633 | 0.0237 | 0.0454 | 0.3583 | 0.0234 | ||||||||
CCSD(T)=FULL | -0.0007 | 0.0023 | 0.0024 | 0.0058 | 0.0100 | 0.0020 | 0.0075 | 0.1659 | 0.0244 | 0.0472 | 0.3609 | 0.0249 | ||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVTZ |