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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) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0156 | 0.0145 | 0.0192 | 0.0101 | 0.0164 | 0.0218 | 0.0380 | 0.0016 | 0.0176 | 0.0386 | 0.0191 | 0.0190 | 0.0301 | 0.0669 | 0.0398 | 0.0245 | 0.2560 | 0.0205 | 0.0403 |
MP3=FULL | 0.0234 | -0.0076 | 0.0190 | 0.0192 | 0.0341 | 0.0205 | 0.0414 | |||||||||||||
MP4=FULL | 0.0138 | 0.0241 | 0.0199 | 0.0212 | 0.0358 | 0.0447 | 0.0655 | 0.0228 | 0.0442 | |||||||||||
B2PLYP=FULL | -0.0011 | -0.0187 | 0.0059 | 0.0030 | -0.0101 | 0.0068 | 0.0133 | 0.0051 | 0.0052 | 0.0143 | 0.0055 | 0.0062 | -0.0124 | 0.0124 | 0.0176 | 0.0063 | 0.0119 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0231 | 0.0209 | 0.0356 | 0.0435 | 0.0650 | 0.0226 | 0.0434 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0223 | 0.0512 | 0.0196 | 0.0203 | 0.0346 | 0.0721 | 0.0418 | 0.0629 | 0.2527 | 0.0213 | 0.0415 | ||||||||
CCSD(T)=FULL | 0.0230 | 0.0204 | 0.0207 | 0.0353 | 0.0737 | 0.0430 | 0.0645 | 0.2599 | 0.0225 | 0.0430 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP | cc-pVDZ | cc-pVTZ | cc-pVQZ | aug-cc-pVDZ | aug-cc-pVTZ | aug-cc-pVQZ | cc-pCVDZ | cc-pCVTZ |