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 PN atoms 1 and 2

For PN (Phosphorus mononitride)
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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL -0.0002 -0.0005 0.0004 -0.0002 0.0011 0.0011 0.0010 0.0005 0.0005 0.0041 0.0031 0.0007 0.0008 0.0042 0.0043 0.0018 0.0065 0.0052 0.0053 0.0038 0.0041 0.0022 0.0073
MP3=FULL         0.0030   -0.0012                         0.0025 0.0027    
MP4=FULL                                       0.0026 0.0023    
B2PLYP=FULL -0.0001 -0.0001 0.0001 -0.0001 0.0002 0.0002 0.0002 0.0001 0.0001 0.0010 0.0008 0.0002 0.0002 0.0011   0.0004 0.0016     0.0009 0.0010 0.0005 0.0018
Quadratic configuration interaction QCISD(T)=FULL         0.0007           0.0025   0.0006 0.0038   0.0014 0.0056     0.0028 0.0030 0.0018 0.0063
Coupled Cluster CCSD=FULL         0.0008         0.0033 0.0027 0.0008 0.0006 0.0037 0.0036 0.0013 0.0054 0.0043   0.0033 0.0035 0.0017 0.0060
CCSD(T)=FULL         0.0007           0.0026 0.0006 0.0006 0.0036 0.0035 0.0014 0.0055 0.0043   0.0029 0.0033 0.0019 0.0062
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 aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ

pnq1.gif