return to home page Computational Chemistry Comparison and Benchmark DataBase Release 20 (August 2019) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Comparisons > Geometry > Bonds, angles > Core correlation - bond length

Bond Length differences between FULL (all electrons correlated) and FROZEN core

Such as MP2=Frozen and MP2=Full
17 10 27 16 27

For GaO atoms 1 and 2

For GaO (Gallium monoxide)
Bond length differences (full - frozen) in Å. Mouse over a difference for the bond length with full correlation.
Methods with standard basis sets
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 0.0022 0.0024 -0.0014 0.0270 0.0603 0.0603 0.0648 0.0765 0.0765 0.0650 -0.0001 0.0005 0.0036 0.0152 0.0033 0.0165 0.0272
MP4=FULL   0.0031     0.0559       0.0776     0.0006 0.0044   0.0032 0.0139  
Coupled Cluster CCSD=FULL         0.0425           -0.0016 0.0002 0.0016 0.0075 0.0017 0.0067  
CCSD(T)=FULL         0.0433           -0.0018 0.0003 0.0015   0.0018 0.0068 0.0115
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

gao.gif