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 | 0.0077 | 0.0102 | 0.0231 | 0.0051 | 0.0336 | 0.0336 | 0.0804 | 0.0925 | 0.0925 | 0.2889 | 0.0409 | 0.0342 | 0.2980 | 0.1010 | 0.1381 | 0.4139 | 0.1435 |
MP3=FULL | 0.0257 | 0.0691 | 0.0344 | 0.0626 | 0.2827 | |||||||||||||
MP4=FULL | 0.0132 | 0.0238 | 0.1135 | 0.0515 | 0.2861 | 0.1417 | 0.3688 | |||||||||||
B2PLYP=FULL | 0.0023 | 0.0055 | 0.0053 | 0.0064 | 0.0149 | 0.0149 | 0.0151 | 0.0082 | 0.0082 | 0.0709 | 0.0174 | 0.0190 | 0.0670 | 0.0221 | 0.0881 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0374 | 0.0315 | 0.4207 | 0.1473 | 0.5067 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0538 | 0.6539 | 0.0212 | 0.0664 | 0.7208 | 0.4238 | 0.0610 | 1.0187 | 0.4734 | ||||||||
CCSD(T)=FULL | 0.0370 | 0.0295 | 0.0309 | 0.4230 | 0.0651 | 0.1439 | 0.5127 | 0.1170 | ||||||||||
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 |