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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ | ||
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Moller Plesset perturbation | MP2=FULL | 0.0091 | 0.0012 | 0.0116 | 0.0024 | 0.0170 | 0.0170 | 0.0178 | 0.0496 | 0.0496 | 0.1765 | 0.1230 | 0.1229 | 0.0211 | -0.0044 | 0.0962 | 0.2104 | 0.0114 | 0.1131 | 0.9401 | 0.0377 | 0.0946 | 0.1008 | 0.0120 | 0.0998 |
MP3=FULL | -0.0109 | -0.0097 | 0.0906 | ||||||||||||||||||||||
MP4=FULL | 0.0009 | 0.0118 | 0.0023 | 0.0164 | 0.0162 | 0.0169 | 0.0505 | 0.0499 | 0.1950 | 0.1243 | 0.1243 | 0.0178 | -0.0053 | 0.1036 | 0.2163 | 0.0112 | 0.1220 | 1.2211 | 0.0310 | 0.0873 | 0.0946 | ||||
B2PLYP=FULL | 0.0026 | 0.0001 | 0.0288 | 0.0006 | 0.0043 | 0.0045 | 0.0045 | 0.0174 | 0.0174 | 0.0576 | 0.0406 | 0.0064 | -0.0010 | 0.0307 | 0.0053 | 0.0373 | 0.0332 | 0.0042 | 0.0327 | ||||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0147 | 0.0161 | 0.1168 | -0.0068 | 0.1031 | 0.2167 | 0.0103 | 0.1220 | 1.2240 | 0.0864 | 0.0109 | 0.1067 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0144 | 0.0005 | 0.0095 | 0.0016 | 0.0148 | 0.0146 | 0.0154 | 0.0416 | 0.0416 | 0.1866 | 0.1113 | 0.1112 | 0.0131 | -0.0059 | 0.0996 | 0.2128 | 0.0101 | 0.1182 | 0.9436 | 0.0272 | 0.0821 | 0.0107 | 0.1032 | |
CCSD(T)=FULL | 0.0134 | 0.0005 | 0.0092 | 0.0016 | 0.0146 | 0.0149 | 0.0163 | 0.0451 | 0.0452 | 0.1923 | 0.1158 | 0.1155 | 0.0123 | -0.0066 | 0.1029 | 0.2168 | 0.0102 | 0.1220 | 1.2245 | 0.0257 | 0.0784 | 0.0859 | 0.0108 | 0.1063 | |
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) | 6-311+G(3df,2pd) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | aug-cc-pCVTZ | daug-cc-pVDZ | daug-cc-pVTZ |