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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 | 0.0011 | 0.0015 | -0.0012 | 0.0104 | 0.0194 | 0.0194 | 0.0232 | 0.0155 | 0.0155 | 0.0200 | 0.0246 | -0.0005 | -0.0001 | 0.0053 | 0.0108 | 0.0023 | 0.0042 | 0.0149 | 0.0043 | 0.0140 |
MP3=FULL | 0.0179 | 0.0207 | |||||||||||||||||||
MP4=FULL | 0.0016 | 0.0201 | 0.0163 | 0.0000 | 0.0054 | 0.0024 | 0.0043 | ||||||||||||||
B2PLYP=FULL | -0.0003 | 0.0006 | -0.0004 | 0.0038 | 0.0077 | 0.0077 | 0.0083 | 0.0056 | 0.0056 | 0.0074 | 0.0090 | -0.0003 | -0.0000 | 0.0017 | 0.0007 | 0.0013 | 0.0014 | 0.0041 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0199 | 0.0231 | -0.0003 | 0.0043 | 0.0022 | 0.0031 | 0.0039 | 0.0112 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0185 | 0.0185 | 0.0217 | -0.0009 | -0.0001 | 0.0033 | 0.0078 | 0.0019 | 0.0021 | 0.0114 | 0.0037 | 0.0116 | ||||||||
CCSD(T)=FULL | 0.0193 | 0.0230 | -0.0013 | -0.0001 | 0.0041 | 0.0089 | 0.0021 | 0.0031 | 0.0125 | 0.0040 | 0.0117 | ||||||||||
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 |