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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 | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0003 | -0.0004 | -0.0000 | 0.0013 | 0.0010 | 0.0031 | 0.0033 | 0.0028 | 0.0077 | 0.0118 | 0.0083 | -0.0017 | 0.0009 | 0.0062 | 0.0156 | 0.0013 | 0.0153 | 0.0200 | 0.0021 | 0.0096 |
MP3=FULL | -0.0003 | 0.0042 | |||||||||||||||||||
MP4=FULL | 0.0002 | 0.0017 | 0.0066 | 0.0000 | 0.0059 | 0.0017 | 0.0087 | ||||||||||||||
B2PLYP=FULL | 0.0002 | 0.0005 | -0.0000 | 0.0005 | 0.0006 | 0.0011 | 0.0016 | 0.0013 | 0.0030 | 0.0038 | 0.0029 | -0.0006 | 0.0003 | 0.0020 | 0.0006 | 0.0027 | 0.0007 | 0.0030 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0016 | 0.0073 | 0.0058 | 0.0020 | 0.0082 | 0.0021 | 0.0089 | |||||||||||||
Coupled Cluster | CCSD=FULL | 0.0017 | 0.0109 | 0.0073 | -0.0017 | 0.0011 | 0.0056 | 0.0141 | 0.0021 | 0.0080 | 0.0181 | 0.0021 | 0.0096 | ||||||||
CCSD(T)=FULL | 0.0016 | 0.0072 | -0.0018 | 0.0010 | 0.0057 | 0.0144 | 0.0020 | 0.0079 | 0.0181 | 0.0021 | 0.0089 | ||||||||||
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 | daug-cc-pVDZ | daug-cc-pVTZ |