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 | ||
---|---|---|---|---|---|---|---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0037 | 0.0859 | 0.0000 | 0.1526 | 0.0005 | 0.0008 | 0.1605 | 0.0010 | 0.0021 | 0.2236 | |
MP3=FULL | 0.0005 | 0.0007 | 0.2333 | |||||||||
MP4=FULL | 0.1028 | 0.0005 | 0.0010 | |||||||||
B2PLYP=FULL | 0.0206 | 0.0194 | 0.0000 | 0.0002 | 0.0002 | 0.0002 | 0.0003 | 0.0003 | 0.0006 | 0.0499 | ||
Quadratic configuration interaction | QCISD(T)=FULL | 0.0005 | ||||||||||
Coupled Cluster | CCSD=FULL | 0.0005 | 0.2388 | |||||||||
CCSD(T)=FULL | 0.0005 | 0.2420 | ||||||||||
STO-3G | 3-21G | 3-21G* | 6-31G | 6-31G* | 6-31G** | 6-31+G** | 6-311G* | 6-311G** | 6-31G(2df,p) | TZVP |