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 CaH+ atoms 1 and 2

For CaH+ (Calcium monohydride 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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ
Moller Plesset perturbation MP2=FULL -0.0017 -0.0005 -0.0003 -0.0000 -0.0000 -0.0000 -0.0000 0.0002 0.0004 -0.0001 0.0072 0.0313 0.0306 0.0486
MP4=FULL   -0.0005     -0.0000             0.0328 0.0290  
Coupled Cluster CCSD=FULL         -0.0000           0.0076 0.0304 0.0265 0.0446
CCSD(T)=FULL         -0.0000           0.0062 0.0297 0.0257 0.0450
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

cahq1.gif