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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) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0002 | 0.0005 | 0.0005 | 0.0007 | 0.0027 | 0.0035 | 0.0211 | -0.0018 | 0.0031 | 0.0052 | 0.0079 | 0.0013 | 0.0012 | 0.0168 | 0.0144 | 0.0262 | 0.0130 | 0.0232 | 0.0028 | 0.0058 | 0.0131 | 0.0178 |
MP3=FULL | 0.0053 | -0.0045 | 0.0080 | 0.0013 | 0.0013 | 0.0078 | 0.0027 | 0.0093 | 0.0141 | 0.0182 | |||||||||||||
MP4=FULL | 0.0008 | 0.0038 | 0.0035 | 0.0088 | 0.0014 | 0.0083 | 0.0317 | 0.0142 | 0.0029 | 0.0096 | 0.0159 | 0.0195 | |||||||||||
B2PLYP=FULL | -0.0000 | 0.0002 | 0.0002 | 0.0002 | -0.0083 | 0.0012 | 0.0065 | 0.0010 | 0.0010 | 0.0017 | 0.0026 | 0.0004 | 0.0004 | -0.0049 | 0.0080 | 0.0035 | 0.0008 | 0.0028 | 0.0035 | 0.0054 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0037 | 0.0085 | 0.0014 | 0.0083 | 0.0306 | 0.0139 | 0.0028 | 0.0095 | 0.0154 | 0.0191 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0038 | 0.0055 | 0.0083 | 0.0013 | 0.0013 | 0.0079 | 0.0153 | 0.0295 | 0.0134 | 0.0248 | 0.0027 | 0.0092 | 0.0143 | 0.0185 | ||||||||
CCSD(T)=FULL | 0.0037 | 0.0089 | 0.0014 | 0.0015 | 0.0082 | 0.0158 | 0.0302 | 0.0138 | 0.0255 | 0.0028 | 0.0095 | 0.0153 | 0.0190 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | 6-311+G(3df,2p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |