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 NaH+ atoms 1 and 2

For NaH+ (sodium hydride 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 cc-pCVTZ
Moller Plesset perturbation MP2=FULL 0.0180 0.0036 0.0067 0.0089 -0.6854 0.0165 0.0165 -0.6021 0.0208 0.0508 0.0040 0.0136 0.0742 0.1522 -0.0153 0.0293 0.3943 0.0408
MP4=FULL   0.0037     0.0175       0.0246     0.0116 0.0816   -0.0138 0.0346   0.0460
B2PLYP=FULL                                   0.0145
Coupled Cluster CCSD=FULL         0.0134           0.0024 0.0136 0.0797 0.1607 -0.0136 0.0337 0.4138 0.0443
CCSD(T)=FULL         0.0177           0.0026 0.0117 0.0819 0.1632 -0.0137 0.0351 0.4189 0.0460
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-pCVTZ

nahq1.gif