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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 | aug-cc-pV(T+d)Z | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0023 | -0.0004 | 0.0023 | -0.0009 | 0.0029 | 0.0029 | 0.0037 | 0.0067 | 0.0183 | 0.0051 | 0.0011 | 0.0114 | 0.0284 | 0.0150 | 0.0332 | 0.1078 | 0.0343 | |
MP3=FULL | 0.0027 | 0.0034 | 0.0039 | 0.0011 | 0.0109 | 0.0332 | |||||||||||||
MP4=FULL | -0.0008 | 0.0026 | 0.0062 | 0.0016 | 0.0120 | 0.0154 | 0.0346 | ||||||||||||
B2PLYP=FULL | 0.0006 | -0.0001 | 0.0010 | -0.0003 | 0.0010 | 0.0010 | 0.0013 | 0.0025 | 0.0025 | 0.0061 | 0.0018 | 0.0005 | 0.0036 | 0.0055 | 0.0107 | 0.0110 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0025 | 0.0010 | 0.0118 | 0.0154 | 0.0344 | 0.0354 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0026 | 0.0177 | 0.0036 | 0.0008 | 0.0108 | 0.0285 | 0.0145 | 0.0320 | 0.1133 | 0.0338 | ||||||||
CCSD(T)=FULL | 0.0025 | 0.0038 | 0.0011 | 0.0117 | 0.0292 | 0.0154 | 0.0343 | 0.1163 | |||||||||||
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 | aug-cc-pV(T+d)Z |