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 SCl atoms 1 and 2

For SCl (sulfur monochloride)
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(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2=FULL 0.0002 -0.0001 0.0005 -0.0001 0.0010 0.0010 0.0007 -0.0046 0.0007 0.0064 0.0005 0.0009 0.0048 0.0038 0.0007 0.0068 0.0044 0.0078 0.0094 0.0019 0.0042
MP3=FULL         0.0007   0.0004       0.0002 0.0007 0.0050         0.0068 0.0083 0.0015 0.0029
MP4=FULL   -0.0003     0.0009       0.0005     0.0009 0.0043   0.0006 0.0076   0.0078 0.0090 0.0019 0.0033
B2PLYP=FULL 0.0004 -0.0002 -0.0003 0.0002 0.0001 0.0001 -0.0000 0.0000 0.0000 0.0018 0.0000 0.0001 0.0011   0.0001 0.0019   0.0023 0.0028 0.0005 0.0011
Quadratic configuration interaction QCISD(T)=FULL         0.0009             0.0009 0.0050   0.0006 0.0077   0.0080 0.0094 0.0020 0.0036
Coupled Cluster CCSD=FULL         0.0010         0.0069 0.0008 0.0009 0.0050 0.0037 0.0007 0.0077 0.0043 0.0063 0.0089 0.0026 0.0042
CCSD(T)=FULL         0.0009           0.0006 0.0009 0.0050 0.0035 0.0006 0.0076 0.0046 0.0080 0.0093 0.0020 0.0035
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(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

sclq1.gif