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* | 6-311G* | ||
---|---|---|---|---|---|
Moller Plesset perturbation | MP2=FULL | -0.0003 | 0.0005 | 0.0017 | 0.0043 |
MP3=FULL | 0.0040 | ||||
MP4=FULL | 0.0000 | 0.0041 | |||
B2PLYP=FULL | -0.0001 | 0.0001 | 0.0006 | 0.0014 | |
Quadratic configuration interaction | QCISD(T)=FULL | 0.0040 | |||
Coupled Cluster | CCSD=FULL | 0.0040 | |||
CCSD(T)=FULL | 0.0041 | ||||
STO-3G | 3-21G | 3-21G* | 6-311G* |