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 SiP atoms 1 and 2

For SiP (Silicon monophosphide)
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 cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL 0.0022 -0.0609 0.0028 -0.0420 -0.3183 -0.1370 0.0027 -0.1707 0.0010 0.1354 0.0044 -0.1391 -0.1302 -0.1272 0.0027 0.0009 0.0077 0.0030 0.0039 0.0026 0.0032 0.0096
MP3=FULL         0.1261   0.1294       0.0027 -0.0007 0.0009 0.1212         0.0033 0.0018 0.0028 0.0083
MP4=FULL   -0.0009     0.0011       0.0057   0.0034   0.0019 0.0034   0.0017 0.1258   0.0043 0.0016 0.0049 0.0099
B2PLYP=FULL 0.0001 -0.0000 0.0008 0.0001 0.0008 0.0008 0.0008 0.0002 0.0002 0.0031 0.0013 -0.0001 0.0007 0.0020   0.0008 0.0031   0.0027 0.0016 0.0009 0.0027
Quadratic configuration interaction QCISD(T)=FULL         0.0028           0.0036   0.0033 0.0066   0.0028 0.0103   0.0080 0.0052   0.0105
Coupled Cluster CCSD=FULL         0.0032         0.0312 0.0046 -0.0000 0.0010 0.0073 0.0055 0.0012   0.0066 0.0099 0.0073 0.0032 0.0095
CCSD(T)=FULL         0.0030           0.0043 -0.0006 0.0028 0.0068 0.0050 0.0031 0.0115 0.0061 0.0092 0.0057 0.0034 0.0096
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 cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

sipq1.gif