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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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0228 | 0.0005 | 0.0004 | 0.0007 | 0.0032 | 0.0040 | 0.0060 | 0.0221 | 0.0061 | 0.0227 | 0.0142 | 0.0011 | 0.0020 | -0.0002 | 0.0174 | 0.0349 | 0.0292 | 0.0223 | 0.0146 | 0.0221 | 0.0032 | 0.0114 | 0.0420 | 0.0239 |
MP3=FULL | 0.0016 | 0.0084 | 0.0138 | 0.0008 | 0.0018 | 0.0138 | 0.0143 | 0.0221 | 0.0027 | 0.0106 | 0.0480 | 0.0244 | |||||||||||||
MP4=FULL | 0.0001 | 0.0043 | 0.0060 | 0.0140 | 0.0024 | 0.0138 | 0.0387 | 0.0219 | 0.0147 | 0.0226 | 0.0030 | 0.0106 | 0.0495 | 0.0246 | |||||||||||
B2PLYP=FULL | -0.0001 | 0.0087 | 0.0002 | 0.0003 | -0.0017 | 0.0015 | -0.0026 | 0.0019 | 0.0019 | 0.0055 | 0.0044 | 0.0004 | 0.0007 | 0.0194 | 0.0107 | 0.0065 | 0.0045 | 0.0068 | 0.0011 | 0.0035 | 0.0129 | 0.0073 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0044 | 0.0140 | 0.0025 | 0.0138 | 0.0390 | 0.0219 | 0.0146 | 0.0226 | 0.0034 | 0.0107 | 0.0497 | 0.0246 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0046 | 0.0189 | 0.0138 | 0.0007 | 0.0018 | 0.0137 | 0.0177 | 0.0393 | 0.0216 | 0.0232 | 0.0142 | 0.0221 | 0.0027 | 0.0103 | 0.0492 | 0.0243 | ||||||||
CCSD(T)=FULL | 0.0044 | 0.0141 | 0.0009 | 0.0024 | 0.0138 | 0.0182 | 0.0393 | 0.0219 | 0.0237 | 0.0146 | 0.0225 | 0.0032 | 0.0106 | 0.0496 | 0.0245 | ||||||||||
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 | cc-pV(T+d)Z | aug-cc-pV(T+d)Z | cc-pCVDZ | cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |