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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 | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0180 | 0.0036 | 0.0067 | 0.0089 | -0.6854 | 0.0165 | 0.0165 | -0.6021 | 0.0208 | 0.0508 | 0.0040 | 0.0136 | 0.0742 | 0.1522 | -0.0153 | 0.0293 | 0.3943 | 0.0408 |
MP4=FULL | 0.0037 | 0.0175 | 0.0246 | 0.0116 | 0.0816 | -0.0138 | 0.0346 | 0.0460 | |||||||||||
B2PLYP=FULL | 0.0145 | ||||||||||||||||||
Coupled Cluster | CCSD=FULL | 0.0134 | 0.0024 | 0.0136 | 0.0797 | 0.1607 | -0.0136 | 0.0337 | 0.4138 | 0.0443 | |||||||||
CCSD(T)=FULL | 0.0177 | 0.0026 | 0.0117 | 0.0819 | 0.1632 | -0.0137 | 0.0351 | 0.4189 | 0.0460 | ||||||||||
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 | cc-pCVTZ |