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 HSe+ atoms 1 and 2

For HSe+ (selenium monohydride 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 0.0001 0.0001 -0.0001 0.0010 0.0062 0.0019 0.0020 0.0045 0.0030 0.0089 -0.0002 0.0014 0.0060 0.0055 0.0020 0.0078 0.0071
MP3=FULL         -0.0052   0.0027       -0.0003 0.0012 0.0044        
MP4=FULL   0.0001     0.0008       0.0044     0.0013 0.0060   0.0018 0.0070  
B2PLYP=FULL 0.0000 0.0000 -0.0000 0.0003 0.0002 0.0007 0.0007 0.0004 0.0006 0.0026 -0.0001 0.0004 0.0020   0.0005 0.0026  
Quadratic configuration interaction QCISD(T)=FULL         0.0008               0.0046   0.0018 0.0068  
Coupled Cluster CCSD=FULL         0.0009         0.0090 -0.0000 0.0013 0.0053 0.0045 0.0018 0.0070  
CCSD(T)=FULL         0.0008           -0.0001   0.0045 0.0044 0.0018 0.0068 0.0063
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

hseq1.gif