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 NaS atoms 1 and 2

For NaS (Sodium sulfide)
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 aug-cc-pV(T+d)Z
Moller Plesset perturbation MP2=FULL 0.0023 -0.0004 0.0023 -0.0009 0.0029 0.0029 0.0037   0.0067 0.0183 0.0051 0.0011 0.0114 0.0284 0.0150 0.0332 0.1078 0.0343
MP3=FULL         0.0027   0.0034       0.0039 0.0011 0.0109         0.0332
MP4=FULL   -0.0008     0.0026       0.0062     0.0016 0.0120   0.0154 0.0346    
B2PLYP=FULL 0.0006 -0.0001 0.0010 -0.0003 0.0010 0.0010 0.0013 0.0025 0.0025 0.0061 0.0018 0.0005 0.0036   0.0055 0.0107   0.0110
Quadratic configuration interaction QCISD(T)=FULL         0.0025             0.0010 0.0118   0.0154 0.0344   0.0354
Coupled Cluster CCSD=FULL         0.0026         0.0177 0.0036 0.0008 0.0108 0.0285 0.0145 0.0320 0.1133 0.0338
CCSD(T)=FULL         0.0025           0.0038 0.0011 0.0117 0.0292 0.0154 0.0343 0.1163  
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 aug-cc-pV(T+d)Z

nas.gif