return to home page 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

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

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

For HS atoms 1 and 2

For HS (Mercapto radical)
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 cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ
Moller Plesset perturbation MP2=FULL -0.0082 -0.0002 0.0005 0.0000 0.0000 0.0010 0.0011 0.0001 0.0004 0.0022 -0.0000 0.0014 0.0033 0.0019 0.0016 0.0052 0.0022 0.0018 0.0035 0.0050 0.0007 0.0019 0.0023
MP3=FULL         -0.0012   0.0010       -0.0001 0.0014 0.0030         0.0018 0.0028 0.0050 0.0007 0.0017 0.0021
MP4=FULL   -0.0002     0.0007       0.0004     0.0015 0.0031   0.0017 0.0051   0.0019 0.0032 0.0054 0.0008 0.0016 0.0020
B2PLYP=FULL 0.0000 0.0026 -0.0000 -0.0000 0.0004 0.0003 -0.0001 -0.0001 0.0001 0.0013 0.0000 0.0004 0.0014   0.0005 0.0019   0.0006 0.0008 0.0014 0.0002 0.0005 0.0006
Quadratic configuration interaction QCISD(T)=FULL         0.0001   0.0019         0.0015 0.0039   0.0017 0.0051   0.0019     0.0008   0.0015
Coupled Cluster CCSD=FULL         0.0001         0.0022 0.0000 0.0014 0.0033 0.0019 0.0017 0.0051 0.0022 0.0020 0.0031 0.0052 0.0011 0.0021 0.0025
CCSD(T)=FULL         0.0001           -0.0001 0.0015 0.0039 0.0018 0.0017 0.0051 0.0021 0.0019 0.0032 0.0052 0.0008 0.0017 0.0015
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 cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ

shq1.gif