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 | 0.0005 | 0.0007 | 0.0007 | 0.0017 | -0.0335 | 0.0071 | 0.0085 | -0.0304 | 0.0093 | 0.0326 | 0.0036 | 0.0185 | 0.0248 | 0.0212 | 0.0519 | 0.0277 | 0.0282 | 0.0056 | 0.0127 |
MP3=FULL | 0.0073 | 0.0087 | 0.0035 | 0.0189 | 0.0268 | 0.0063 | 0.0131 | |||||||||||||
MP4=FULL | 0.0007 | 0.0067 | 0.0096 | 0.0186 | 0.0264 | 0.0621 | 0.0393 | 0.0062 | 0.0124 | |||||||||||
B2PLYP=FULL | 0.0001 | 0.0002 | 0.0002 | 0.0006 | 0.0023 | 0.0023 | 0.0030 | 0.0030 | 0.0030 | 0.0104 | 0.0012 | 0.0065 | 0.0078 | 0.0171 | 0.0112 | 0.0020 | 0.0039 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0073 | 0.0184 | 0.0267 | 0.0631 | 0.0396 | 0.0059 | 0.0127 | ||||||||||||
Coupled Cluster | CCSD=FULL | 0.0073 | 0.0034 | 0.0190 | 0.0267 | 0.0228 | 0.0621 | 0.0388 | 0.0308 | 0.0058 | 0.0122 | |||||||||
CCSD(T)=FULL | 0.0073 | 0.0035 | 0.0183 | 0.0267 | 0.0237 | 0.0631 | 0.0400 | 0.0317 | 0.0059 | 0.0127 | ||||||||||
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 |