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 | 0.0006 | -0.0009 | 0.0019 | 0.0009 | 0.0184 | 0.0057 | 0.0057 | 0.0186 | 0.0064 | 0.0194 | -0.0022 | 0.0021 | 0.0063 | 0.0047 | 0.0021 | 0.0107 | 0.0070 |
MP4=FULL | -0.0006 | 0.0047 | 0.0026 | 0.0022 | 0.0062 | 0.0022 | 0.0105 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0046 | -0.0015 | 0.0019 | 0.0053 | 0.0041 | 0.0019 | 0.0086 | 0.0057 | |||||||||
CCSD(T)=FULL | 0.0047 | -0.0019 | 0.0020 | 0.0051 | 0.0043 | 0.0020 | 0.0090 | 0.0055 | ||||||||||
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 |