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 PO atoms 1 and 2

For PO (Phosphorus monoxide)
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 aug-cc-pCVTZ
Moller Plesset perturbation MP2=FULL -0.0001 0.0004 0.0004 -0.2172 0.0234 0.0001 0.0001 0.0172 0.0001 0.0027 0.0023 0.0001 0.0000 0.0022 0.0030 0.0013 0.0037 0.0040   0.0032 0.0052 0.0003 0.0019 0.0024
MP3=FULL         -0.0084   0.0002       0.0018 0.0002   0.0026         0.0005 0.0030 0.0049 0.0001 0.0020 0.0022
MP4=FULL   0.0005     -0.0706       0.0000   0.0020   0.0013 0.0178   0.0023 0.0027     0.0024 0.0044 0.0004 0.0015 0.0016
B2PLYP=FULL -0.0000   0.0001 0.0000 -0.0010   0.0153   0.0004 -0.0095 0.0006     -0.0106   0.0005 0.0015   0.0003 0.0010 0.0016 0.0001 0.0007 0.0007
Quadratic configuration interaction QCISD(T)=FULL         0.0004           0.0024   0.0007 0.0030   0.0013 0.0052   0.0005 0.0034 0.0055 0.0000 0.0023 0.0025
Coupled Cluster CCSD=FULL         0.0004         0.0026 0.0023 0.0011 0.0009 0.0023 0.0032 0.0017 0.0038 0.0041 0.0016 0.0034 0.0055 0.0017 0.0025 0.0027
CCSD(T)=FULL         0.0010           0.0022     0.0029 0.0031   0.0052 0.0041   0.0035 0.0056   0.0023 0.0025
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 aug-cc-pCVTZ

poq1.gif