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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0075 | 0.0087 | 0.0241 | 0.0155 | 0.1792 | 0.0527 | 0.0542 | 0.2234 | 0.0657 | 0.2257 | 0.1741 | 0.0266 | 0.0330 | 0.1952 | 0.5958 | 0.0513 | 0.1310 | 0.0611 | 0.2016 |
MP3=FULL | 0.0516 | 0.0533 | 0.1627 | 0.0190 | 0.0278 | 0.1992 | 0.0553 | 0.2057 | ||||||||||||
MP4=FULL | 0.0070 | 0.0526 | 0.0686 | 0.1756 | 0.0272 | 0.2052 | 0.0454 | 0.2558 | 0.0552 | 0.2127 | ||||||||||
B2PLYP=FULL | 0.0025 | 0.0024 | 0.0079 | 0.0049 | 0.0180 | 0.0180 | 0.0179 | 0.0218 | 0.0218 | 0.0764 | 0.0522 | 0.0080 | 0.0079 | 0.0635 | 0.0150 | 0.0765 | 0.0179 | 0.0658 | ||
Coupled Cluster | CCSD=FULL | 0.0448 | 0.2002 | 0.1269 | 0.0102 | 0.0249 | 0.1769 | 0.5474 | 0.0422 | 0.2155 | 0.0506 | 0.1825 | ||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | daug-cc-pVDZ | daug-cc-pVTZ |