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 | -0.0000 | -0.0000 | 0.0001 | -0.0246 | 0.0038 | 0.0042 | -0.0238 | 0.0024 | 0.0091 | 0.0011 | 0.0008 | 0.0048 | 0.0068 | 0.0045 | 0.0153 | 0.0093 |
MP3=FULL | 0.0297 | 0.0050 | ||||||||||||||||
MP4=FULL | 0.0000 | 0.0040 | 0.0021 | 0.0008 | 0.0051 | 0.0046 | 0.0172 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0040 | 0.0012 | 0.0009 | 0.0051 | 0.0072 | 0.0046 | 0.0167 | 0.0099 | |||||||||
CCSD(T)=FULL | 0.0040 | 0.0012 | 0.0009 | 0.0050 | 0.0071 | 0.0046 | 0.0169 | 0.0100 | ||||||||||
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 |