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 AsH+ atoms 1 and 2

For AsH+ (Arsenic 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 aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2=FULL 0.0003 0.0002 -0.0000 0.0012 0.0037 0.0025 0.0026 0.0042 0.0063 0.0108 -0.0015 0.0010 0.0062 0.0156 0.0022 0.0088 0.0199
MP4=FULL   0.0002     0.0013       0.0059     0.0010 0.0061   0.0021 0.0084  
Coupled Cluster CCSD=FULL         0.0013           -0.0017 0.0010 0.0056 0.0141 0.0020 0.0080 0.0180
CCSD(T)=FULL         0.0011           -0.0021   0.0056 0.0145 0.0020 0.0080 0.0183
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

ashq1.gif