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 | 0.0261 | 0.0019 | 0.2245 | -2.6514 | -1.7097 | -1.8233 | 1.8921 | -1.6315 | 0.0790 | -1.2237 | 0.0332 | 1.6748 | 1.1745 | 0.0184 | 1.5090 | 0.2311 | 0.0208 |
MP3=FULL | 1.5618 | -1.5170 | 0.0506 | 0.0112 | 0.2548 | |||||||||||||
MP4=FULL | 0.0240 | -1.4852 | 0.0644 | 0.0120 | 0.2514 | 0.0295 | 0.2984 | |||||||||||
Coupled Cluster | CCSD=FULL | -2.5696 | 0.0482 | 0.1140 | 0.5663 | 0.3050 | 0.1380 | 0.6219 | 0.3335 | |||||||||
CCSD(T)=FULL | 0.1042 | 0.0493 | 0.0604 | 0.1549 | 0.0614 | 0.3589 | 0.1795 | |||||||||||
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 |