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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-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0003 | -0.0001 | 0.0007 | 0.0007 | 0.0050 | 0.0058 | 0.0055 | 0.0256 | 0.0014 | 0.0029 | 0.0167 | 0.0167 | 0.0355 | 0.0260 | 0.0199 | 0.0178 | 0.0271 | 0.0122 | ||
MP3=FULL | 0.0047 | 0.0055 | 0.0011 | 0.0032 | 0.0168 | 0.0175 | 0.0272 | 0.0115 | |||||||||||||
MP4=FULL | -0.0000 | 0.0049 | 0.0057 | 0.0027 | 0.0167 | 0.0398 | 0.0261 | 0.0180 | 0.0280 | 0.0111 | |||||||||||
B2PLYP=FULL | 0.0001 | -0.0000 | 0.0000 | 0.0002 | 0.0016 | 0.0016 | 0.0019 | 0.0017 | 0.0017 | 0.0080 | 0.0005 | 0.0010 | 0.0051 | 0.0108 | 0.0079 | 0.0054 | 0.0082 | 0.0037 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0049 | 0.0027 | 0.0168 | 0.0399 | 0.0269 | |||||||||||||||
Coupled Cluster | CCSD=FULL | 0.0047 | 0.0011 | 0.0027 | 0.0166 | 0.0169 | 0.0395 | 0.0263 | 0.0204 | 0.0174 | 0.0270 | 0.0112 | |||||||||
CCSD(T)=FULL | 0.0050 | 0.0011 | 0.0027 | 0.0168 | 0.0179 | 0.0399 | 0.0269 | 0.0205 | 0.0180 | 0.0279 | 0.0111 | ||||||||||
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-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVTZ |