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 F2+ atoms 1 and 2

For F2+ (flourine diatomic 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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL 0.0000 0.0000 0.0000   -0.0557 0.0004 0.0006 -0.0604 0.0014 0.0008 0.0023 0.0016 0.0001 0.0034 0.0024 0.0000 0.0054 0.0036 0.0005 0.0054
MP3=FULL         0.0047   0.0004       0.0016 0.0006 0.0001 0.0024         0.0003 0.0038
MP4=FULL   -0.0005     0.0003       0.0007   0.0016   0.0001 0.0026   0.0002 0.0043   0.0004 0.0044
B2PLYP=FULL 0.0000 0.0001 -0.0000 -0.0000 0.0002 0.0001 0.0002 0.0002 0.0002 0.0002 0.0005 0.0002 0.0000 -0.0054   0.0000 0.0012   0.0001 0.0012
Coupled Cluster CCSD=FULL         0.0004         0.0006 0.0018 0.0007 0.0002 0.0026 0.0017 0.0002 0.0038 0.0024 0.0004 0.0039
CCSD(T)=FULL         0.0003           0.0016 0.0006 0.0003 0.0027 0.0013 0.0004 0.0043 0.0023 0.0003 0.0040
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

f2q1.gif