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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0000 | 0.0133 | 0.0133 | 0.0141 | 0.0341 | 0.0318 | 0.0314 | 0.0338 | 0.0326 | 0.0581 | 0.0355 | 0.0335 | 0.0626 | 0.0769 | 0.0469 | 0.0747 | 0.0816 |
MP3=FULL | 0.0250 | 0.0236 | 0.0288 | 0.0290 | 0.0584 | |||||||||||||
MP4=FULL | 0.0126 | 0.0300 | 0.0321 | 0.0336 | 0.0657 | 0.0483 | 0.0789 | |||||||||||
B2PLYP=FULL | -0.0003 | 0.0036 | 0.0036 | 0.0034 | 0.0085 | 0.0085 | 0.0077 | 0.0079 | 0.0079 | 0.0151 | 0.0090 | 0.0086 | 0.0155 | 0.0132 | 0.0187 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0283 | 0.0331 | 0.0627 | 0.0465 | 0.0758 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0284 | 0.0334 | 0.0331 | 0.0631 | 0.0772 | 0.0465 | 0.0754 | 0.0817 | |||||||||
CCSD(T)=FULL | 0.0284 | 0.0334 | 0.0329 | 0.0633 | 0.0777 | 0.0465 | 0.0760 | 0.0824 | ||||||||||
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 |