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 KrH+ atoms 1 and 2

For KrH+ (Protonated Krypton)
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL 0.0000 -0.0001 0.0001 0.0006 -0.0002 0.0012 0.0012 0.0002 0.0013 0.0068 0.0029 -0.0013 0.0016 0.0013 0.0038 0.0023 0.0018 0.0075 0.0023
MP3=FULL         0.0001   0.0015       0.0029 -0.0011 0.0015 0.0009 0.0027        
MP4=FULL   -0.0002     -0.0000       0.0003   0.0019   0.0019 0.0017 0.0035   0.0014 0.0076  
B2PLYP=FULL 0.0000 -0.0000 0.0000 0.0002 -0.0001 0.0003 0.0003 0.0000 0.0004 0.0022 0.0008 -0.0004 0.0004 0.0004 0.0012   0.0005 0.0025  
Quadratic configuration interaction QCISD(T)=FULL         0.0000           0.0026   0.0016 0.0012 0.0035   0.0014 0.0076  
Coupled Cluster CCSD=FULL         0.0001         0.0066 0.0030 -0.0011 0.0016 0.0015 0.0031 0.0022 0.0011 0.0071 0.0022
CCSD(T)=FULL         0.0000           0.0027 -0.0008 0.0012 0.0012 0.0035 0.0021 0.0014 0.0076 0.0022
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

krhq1.gif