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 SiBr atoms 1 and 2

For SiBr (Silicon monobromide)
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
Moller Plesset perturbation MP2=FULL 0.0003 -0.0005 0.0030 0.0007 0.0052 0.0052 0.0051 0.0032 0.0032 0.0175 0.0086 -0.0001 0.0029 0.0092 0.0052 0.0030 0.0127 0.0075
MP3=FULL         0.0048   0.0046       0.0060 -0.0009 0.0026 0.0079        
MP4=FULL   -0.0007     0.0048       0.0020   0.0074   0.0029 0.0089   0.0028 0.0122  
B2PLYP=FULL 0.0001 -0.0001 0.0013 0.0002 0.0017 0.0017 0.0017 0.0010 0.0010 0.0056 0.0026 0.0001 0.0010 0.0029   0.0010 0.0040  
Quadratic configuration interaction QCISD(T)=FULL         0.0057           0.0069   0.0030 0.0084   0.0030 0.0122  
Coupled Cluster CCSD=FULL         0.0051         0.0169 0.0071 -0.0003 0.0028 0.0086 0.0044 0.0028 0.0120 0.0071
CCSD(T)=FULL         0.0057           0.0068 -0.0002 0.0030 0.0083 0.0048 0.0030 0.0122 0.0074
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

sibrq1.gif