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 GaF+ atoms 1 and 2

For GaF+ (Gallium monofluoride cation)
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 0.0017 0.0014 -0.0012 0.0090 0.0172 0.0172 0.0185 0.0136 0.0136 0.0137 -0.0004 -0.0002 0.0020 0.0074 0.0021 0.0024 0.0116
MP3=FULL         0.0165   0.0179       -0.0014 -0.0002 0.0009        
MP4=FULL   0.0015     0.0181       0.0147     -0.0002 0.0021   0.0022 0.0025  
B2PLYP=FULL 0.0010 0.0005 -0.0005 0.0035 0.0066 0.0066 0.0072 0.0047 0.0047 0.0050 -0.0003 -0.0001 0.0007   0.0006 0.0006  
Quadratic configuration interaction QCISD(T)=FULL         0.0186             -0.0002 0.0016   0.0021 0.0018  
Coupled Cluster CCSD=FULL         0.0174         0.0142 -0.0009 -0.0001 0.0020 0.0059 0.0019 0.0018 0.0093
CCSD(T)=FULL         0.0184           -0.0011 -0.0002 0.0018 0.0061 0.0021 0.0018 0.0097
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

gafq1.gif