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 | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0002 | 0.0002 | 0.0002 | 0.0006 | 0.0055 | 0.0055 | 0.0248 | 0.0101 | 0.0101 | 0.0097 | 0.0271 | 0.0021 | 0.0019 | 0.0233 | 0.0216 | 0.0595 | 0.0456 | 0.0413 | 0.1089 | 0.0660 |
MP3=FULL | 0.3484 | 0.0174 | 0.0287 | 0.0020 | 0.0020 | 0.0244 | 0.1186 | 0.0693 | |||||||||||||
MP4=FULL | 0.0009 | 0.0053 | 0.0107 | 0.0295 | 0.0019 | 0.0244 | 0.0629 | 0.0491 | 0.1235 | 0.0706 | |||||||||||
B2PLYP=FULL | -0.0001 | 0.0002 | 0.0000 | 0.0000 | 0.0021 | 0.0016 | 0.0093 | 0.0031 | 0.0034 | 0.0027 | 0.0083 | 0.0006 | 0.0005 | -0.3529 | 0.0178 | 0.0134 | 0.0394 | 0.0199 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0053 | 0.0296 | 0.0021 | 0.0236 | 0.0630 | 0.0491 | 0.1243 | 0.0706 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0056 | 0.0099 | 0.0288 | 0.0017 | 0.0020 | 0.0240 | 0.0237 | 0.0667 | 0.0487 | 0.0456 | 0.1229 | 0.0696 | ||||||||
CCSD(T)=FULL | 0.0059 | 0.0295 | 0.0020 | 0.0021 | 0.0236 | 0.0239 | 0.0631 | 0.0484 | 0.0470 | 0.1241 | 0.0705 | ||||||||||
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 | aug-cc-pVQZ | daug-cc-pVDZ | daug-cc-pVTZ |