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 |
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 | ||
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Moller Plesset perturbation | MP2=FULL | 0.0132 | 0.0200 | 0.0342 | 0.0321 | 0.0321 | 0.0078 | 0.0155 | 0.0155 | 0.0514 | 0.0146 | 0.0600 | 0.0211 | 0.0635 | 0.0336 | 0.0208 | 0.0842 | 0.0450 | 0.0173 | 0.1118 |
MP3=FULL | 0.0327 | 0.0058 | 0.0588 | 0.0171 | 0.0717 | |||||||||||||||
MP4=FULL | 0.0129 | 0.0343 | 0.0167 | 0.0159 | 0.0738 | 0.0201 | 0.0871 | |||||||||||||
B2PLYP=FULL | 0.0016 | 0.0000 | 0.0044 | 0.0112 | 0.0111 | 0.0062 | 0.0037 | 0.0037 | 0.0143 | 0.0108 | 0.0105 | 0.0053 | 0.0259 | 0.0168 | 0.2020 | 0.0140 | 0.0883 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0342 | 0.0000 | 0.0156 | 0.0716 | 0.0194 | 0.0859 | 0.0150 | 0.1191 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0332 | 0.0486 | 0.0211 | 0.0593 | 0.0099 | 0.0778 | 0.0389 | 0.0199 | 0.0985 | 0.0586 | 0.0161 | 0.1329 | |||||||
CCSD(T)=FULL | 0.0341 | 0.0000 | 0.0623 | 0.0156 | 0.0722 | 0.0419 | 0.0193 | 0.0865 | 0.0476 | 0.0149 | 0.1191 | |||||||||
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 |