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 | aug-cc-pCVTZ | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | 0.0002 | -0.0004 | -0.0004 | -0.0006 | -0.7099 | 0.0026 | 0.0025 | -0.7238 | 0.0038 | 0.0139 | 0.0020 | 0.0024 | 0.0222 | 0.0112 | 0.0020 | 0.0333 | 0.0127 | 0.0056 |
MP3=FULL | 0.0026 | 0.0026 | 0.0019 | 0.0017 | 0.0241 | 0.0058 | |||||||||||||
MP4=FULL | -0.0003 | 0.0028 | 0.0046 | 0.0024 | 0.0244 | 0.0026 | 0.0371 | 0.0056 | |||||||||||
B2PLYP=FULL | 0.0000 | -0.0003 | -0.0003 | -0.0003 | 0.0008 | 0.0008 | 0.0008 | 0.0012 | 0.0012 | 0.0045 | 0.0006 | 0.0008 | 0.0073 | 0.0008 | 0.0109 | 0.0016 | |||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0034 | 0.0027 | 0.0264 | 0.0027 | 0.0393 | |||||||||||||
Coupled Cluster | CCSD=FULL | 0.0031 | 0.0142 | 0.0028 | 0.0025 | 0.0253 | 0.0125 | 0.0025 | 0.0383 | 0.0146 | 0.0068 | ||||||||
CCSD(T)=FULL | 0.0027 | 0.0029 | 0.0027 | 0.0265 | 0.0133 | 0.0027 | 0.0395 | 0.0157 | 0.0066 | ||||||||||
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 | aug-cc-pCVTZ |