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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 | 0.0063 | 0.0014 | 0.0021 | 0.0027 | 0.0117 | 0.0117 | 0.0096 | 0.0057 | 0.0057 | 0.0357 | 0.0132 | 0.0021 | 0.0101 | 0.0263 | 0.0624 | 0.0147 | 0.0389 | 0.0778 | 0.0159 | 0.0385 |
MP3=FULL | 0.0111 | 0.0089 | 0.0117 | 0.0007 | 0.0097 | 0.0256 | 0.0157 | 0.0384 | |||||||||||||
MP4=FULL | 0.0013 | 0.0120 | 0.0039 | 0.0119 | 0.0101 | 0.0260 | 0.0148 | 0.0397 | 0.0163 | 0.0392 | |||||||||||
B2PLYP=FULL | 0.0022 | 0.0005 | 0.0008 | 0.0009 | 0.0040 | 0.0040 | 0.0033 | 0.0020 | 0.0020 | 0.0120 | 0.0044 | 0.0008 | 0.0035 | 0.0085 | 0.0050 | 0.0123 | 0.0054 | 0.0122 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0117 | 0.0121 | 0.0106 | 0.0268 | 0.0156 | 0.0404 | 0.0172 | 0.0400 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0110 | 0.0358 | 0.0098 | 0.0002 | 0.0096 | 0.0243 | 0.0619 | 0.0145 | 0.0379 | 0.0769 | 0.0158 | 0.0374 | ||||||||
CCSD(T)=FULL | 0.0117 | 0.0121 | 0.0006 | 0.0105 | 0.0266 | 0.0656 | 0.0156 | 0.0402 | 0.0805 | 0.0171 | 0.0398 | ||||||||||
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 |