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 S2 atoms 1 and 2

For S2 (Sulfur diatomic)
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL 0.0003 -0.0019 0.0012 -0.0011 -0.0240 0.0016 0.0014 -0.0270 0.0001 0.0070 0.0032 -0.0003 0.0013 0.0039 0.0031 0.0010 0.0033 0.0037 0.0015 0.0051 0.0081 0.0017 0.0039 -0.0004 0.0009 0.0064
MP3=FULL         0.0185   0.0013       0.0022 -0.0005 0.0012 0.0029           0.0042         0.0008 0.0057
MP4=FULL   -0.0014     0.0014       -0.0003   0.0021   0.0013 0.0034   0.0010 0.0065     0.0045         0.0008 0.0066
B2PLYP=FULL 0.0001 0.1164 0.0005 -0.0002 0.0156 0.0005 0.0160 0.0000 -0.0000 0.0013 0.0008 -0.0001 0.0004 -0.0125   0.0003 0.0021     0.0015         0.0003 0.0021
Quadratic configuration interaction QCISD(T)=FULL         0.0017           0.0026   0.0013 0.0032   0.0010 0.0066     0.0051         0.0009 0.0066
Coupled Cluster CCSD=FULL         0.0016         0.0060 0.0032 -0.0001 0.0013 0.0033 0.0029 0.0011 0.0061 0.0035   0.0049         0.0010 0.0061
CCSD(T)=FULL         0.0016           0.0026 -0.0003 0.0013 0.0033 0.0030 0.0010 0.0065 0.0032 0.0022 0.0048   0.0018 0.0033   0.0009 0.0063
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ

s2q1.gif