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 | -0.0003 | 0.0010 | 0.0010 | 0.0014 | 0.0000 | 0.0032 | 0.0033 | 0.1034 | 0.0060 | 0.0066 | 0.0028 | 0.0026 | 0.0199 | 0.0445 | 0.0131 | -0.0605 | 0.0702 | 0.0058 | 0.0153 |
MP3=FULL | 0.0000 | 0.0017 | 0.0029 | 0.0213 | ||||||||||||||||
MP4=FULL | 0.0012 | 0.0037 | 0.0075 | 0.0030 | 0.0219 | 0.0133 | 0.0550 | |||||||||||||
B2PLYP=FULL | -0.0001 | 0.0269 | 0.0002 | 0.0002 | 0.0307 | 0.0008 | 0.0150 | 0.0014 | 0.0019 | 0.0020 | 0.0008 | 0.0008 | 0.1332 | 0.0041 | 0.0148 | |||||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0038 | 0.0030 | 0.0221 | 0.0133 | 0.0551 | ||||||||||||||
Coupled Cluster | CCSD=FULL | 0.0000 | 0.0073 | 0.0028 | 0.0030 | 0.0215 | 0.0507 | 0.0135 | 0.0544 | 0.0813 | ||||||||||
CCSD(T)=FULL | 0.0038 | 0.0028 | 0.0030 | 0.0221 | 0.0513 | 0.0133 | 0.0551 | 0.0817 | 0.0064 | 0.0183 | ||||||||||
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 |