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 SCl+ atoms 1 and 2

For SCl+ (sulfur monochloride 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) 6-311+G(3df,2p) 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 cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL 0.0002 -0.0006 0.0008 -0.0004 0.0270 0.0011 0.0009 0.0300 0.0002 0.0053 0.0031 0.0002 0.0010 0.0029 0.0031 0.0008 0.0050 0.0036 0.0046 0.0068 0.0034 0.0037 0.0010 0.0056
MP3=FULL         -0.0281   -0.0009                       0.0038 0.0061 0.0026 0.0028    
MP4=FULL                                     0.0048 0.0065 0.0034 0.0031    
B2PLYP=FULL 0.0001 -0.0001 0.0003 -0.0001 0.0004 0.0004 0.0003 0.0001 0.0001 0.0018 0.0009 0.0001 0.0003 0.0010   0.0003 0.0017   0.0014 0.0021 0.0010 0.0011 0.0003 0.0018
Quadratic configuration interaction QCISD(T)=FULL         0.0013           0.0031   0.0012 0.0037   0.0010 0.0061   0.0049 0.0075 0.0031 0.0033 0.0010 0.0065
Coupled Cluster CCSD=FULL         0.0013         0.0059 0.0033 0.0003 0.0012 0.0035 0.0027 0.0010 0.0058 0.0038 0.0049 0.0073 0.0036 0.0042 0.0011 0.0062
CCSD(T)=FULL         0.0012           0.0030 0.0002 0.0012 0.0035 0.0030 0.0009 0.0059 0.0035 0.0047 0.0073 0.0031 0.0034 0.0010 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(T+d)Z aug-cc-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

sclq1.gif