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 NaCl atoms 1 and 2

For NaCl (Sodium Chloride)
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 cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.0238 -0.0004 0.0031 -0.0013 0.0013 0.0022 0.0039 0.0103 0.0057 0.0086 0.0047 0.0020 0.0040 0.0192 0.0163 0.0209 0.1178 0.0000 0.0090 0.0235
MP3=FULL         -0.0006   -0.0041       0.0037 0.0020 0.0065           0.0074 0.0203
MP4=FULL   0.0001     0.0027       0.0057     0.0021 0.0069   0.0164 0.0408     0.0079 0.0217
B2PLYP=FULL 0.0007 -0.0016 0.0013 -0.0002 -0.0031 0.0009 -0.0053 0.0021 0.0021 0.0182 0.0015 0.0008 0.0075   0.0058 0.0165     0.0029 0.0068
Quadratic configuration interaction QCISD(T)=FULL         0.0027             0.0021 0.0068   0.0163 0.0406     0.0079 0.0214
Coupled Cluster CCSD=FULL         0.0013         0.0082 0.0034 0.0020 0.0037 0.0191 0.0158 0.0210 0.1245   0.0071 0.0195
CCSD(T)=FULL         0.0028           0.0037 0.0015 0.0073 0.0196 0.0164 0.0405 0.1278 0.0073 0.0078 0.0214
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 cc-pCVDZ cc-pCVTZ

naclq1.gif