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 Cl2- atoms 1 and 2

For Cl2- (chlorine diatomic anion)
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-pV(T+d)Z aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL 0.0000 0.0005 0.0013 0.0004 -0.4931 0.0007 0.0012 -0.5080 -0.0001 0.0037 0.0001 0.0012 0.0058 0.0050 0.0030 0.0097 0.0080 0.0075 0.0115
MP3=FULL         0.5013   0.0000       -0.0003 0.0010 0.0045         0.0049 0.0091
MP4=FULL   0.0005     0.0004       -0.0004     0.0012 0.0055   0.0031 0.0091   0.0065 0.0103
B2PLYP=FULL 0.0000 0.0002 0.0005 0.0002 0.0003 0.0003 0.0005 -0.0000 -0.0000 0.0012 0.0001 0.0005 -0.4939   0.0012 0.0031   0.0021 0.0036
Coupled Cluster CCSD=FULL         0.0006           0.0001 0.0011 0.0052 0.0046 0.0030 0.0095 0.0078 0.0062 0.0107
CCSD(T)=FULL         0.0005           -0.0000 0.0011 0.0052 0.0041 0.0030 0.0088 0.0076 0.0055 0.0099
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-pV(T+d)Z aug-cc-pV(T+d)Z

cl2q1.gif