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 NF atoms 1 and 2

For NF (nitrogen fluoride)
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) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2=FULL 0.0000 0.0001 0.0001 0.0001 -0.0068 0.0011 0.0013 -0.0022 0.0011 0.0020 0.0005 0.0039 0.0027 0.0009 0.0059   0.0007 0.0020
MP3=FULL         0.0073   -0.0014                      
B2PLYP=FULL         0.0091   0.0135                      
Coupled Cluster CCSD(T)=FULL         0.0013           0.0006 0.0044 0.0030 0.0011 0.0068 0.0035 0.0008 0.0020
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pCVDZ cc-pCVTZ

nfq1.gif