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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0002 | -0.0001 | 0.0002 | 0.0000 | -0.0040 | 0.0011 | 0.0011 | -0.0073 | 0.0008 | 0.0032 | 0.0005 | 0.0013 | 0.0032 | 0.0142 | 0.0041 | 0.0062 | 0.0174 |
MP3=FULL | 0.0056 | 0.0062 | ||||||||||||||||
MP4=FULL | -0.0001 | 0.0001 | 0.0007 | 0.0014 | 0.0031 | 0.0044 | 0.0062 | |||||||||||
Coupled Cluster | CCSD=FULL | 0.0002 | 0.0005 | 0.0014 | 0.0032 | 0.0143 | 0.0044 | 0.0063 | 0.0176 | |||||||||
CCSD(T)=FULL | 0.0001 | 0.0004 | 0.0015 | 0.0032 | 0.0146 | 0.0045 | 0.0062 | 0.0182 | ||||||||||
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 |