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 SiSe atoms 1 and 2

For SiSe (Silicon Monoselenide)
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL 0.0001 -0.0004 0.0024 0.0009 0.0048 0.0048 0.0047 0.0039 0.0039 0.0153 0.0083 -0.0020 0.0023 0.0056 0.0037 0.0025 0.0101 0.0050 0.0070 0.0027 0.0098
MP3=FULL         0.0043   0.0042       0.0056 -0.0024 0.0018 0.0040         0.0049 0.0022 0.0076
MP4=FULL   -0.0009     0.0048       0.0019   0.0063   0.0024 0.0051   0.0024 0.0099   0.0060 0.0026 0.0097
B2PLYP=FULL 0.0000 -0.0001 0.0008 0.0003 0.0016 0.0016 0.0015 0.0011 0.0011 0.0048 0.0027 -0.0006 0.0008 0.0017   0.0008 0.0029   0.0028 0.0009 0.0029
Quadratic configuration interaction QCISD(T)=FULL         0.0049           0.0067   0.0026 0.0053   0.0027 0.0091   0.0069 0.0029 0.0089
Coupled Cluster CCSD=FULL         0.0045         0.0135 0.0067 -0.0018 0.0021 0.0048 0.0032 0.0023 0.0087 0.0044 0.0060 0.0025 0.0085
CCSD(T)=FULL         0.0045           0.0069 -0.0018 0.0025 0.0050 0.0034 0.0026 0.0081 0.0048 0.0064 0.0028 0.0079
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 daug-cc-pVDZ daug-cc-pVTZ

siseq1.gif