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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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0003 | 0.0546 | -0.0536 | 0.0264 | 0.0066 | -0.0607 | -0.0663 | -0.0516 | 0.0071 | 0.0182 | 0.0128 | -0.0722 | -0.0603 | -0.0955 | 0.0013 | 0.0016 | 0.0099 | -0.1120 |
MP3=FULL | 0.0057 | 0.0055 | 0.0079 | -0.0028 | 0.0014 | 0.0035 | |||||||||||||
MP4=FULL | -0.0001 | 0.0125 | 0.0118 | 0.0203 | 0.0042 | 0.0088 | 0.0042 | 0.0145 | |||||||||||
B2PLYP=FULL | 0.0002 | 0.0001 | 0.0003 | 0.0004 | 0.0015 | 0.0015 | 0.0015 | 0.0014 | 0.0014 | 0.0056 | 0.0027 | -0.0003 | 0.0004 | 0.0011 | 0.0004 | 0.0021 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0076 | 0.0106 | 0.0024 | 0.0055 | 0.0019 | 0.0098 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0067 | 0.0189 | 0.0107 | -0.0019 | 0.0020 | 0.0050 | 0.0013 | 0.0017 | 0.0096 | 0.0034 | ||||||||
CCSD(T)=FULL | 0.0072 | 0.0103 | -0.0021 | 0.0022 | 0.0049 | 0.0019 | 0.0100 | ||||||||||||
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 |