![]() |
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 | 0.0001 | -0.0002 | 0.0010 | 0.0016 | -0.0003 | 0.0053 | 0.0051 | 0.0021 | 0.0041 | 0.0153 | 0.0002 | 0.0023 | 0.0118 | 0.0068 | 0.0027 | 0.0189 | 0.0074 |
MP4=FULL | -0.0001 | 0.0055 | 0.0036 | 0.0024 | 0.0126 | 0.0027 | 0.0202 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0056 | 0.0006 | 0.0024 | 0.0126 | 0.0074 | 0.0027 | 0.0199 | 0.0079 | |||||||||
CCSD(T)=FULL | 0.0056 | 0.0005 | 0.0025 | 0.0127 | 0.0073 | 0.0028 | 0.0202 | 0.0072 | ||||||||||
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 |