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 N2- atoms 1 and 2

For N2- (nitrogen diatomic anion)
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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL 0.0001 0.0002 0.0002 0.0002 0.0081 0.0010 0.0010 0.0112 0.0011 0.0022 0.0005 0.0007 0.0043 0.0030 0.0010 0.0066 0.0037 -0.0033 0.0024
MP3=FULL         0.0059   0.0082       0.0005 0.0006 0.0037         0.0005 0.0034
MP4=FULL   0.0001     0.0010       0.0011     0.0007 0.0045   0.0009 0.0068   0.0045 0.0043
B2PLYP=FULL 0.0000 0.0276 0.0000 0.0000 0.0081 0.0003 0.0081 0.0003 0.0002 0.0006 0.0002 0.0002 0.0116   0.0003 0.0017   0.0001 0.0011
Quadratic configuration interaction QCISD(T)=FULL         0.0009             0.0007 0.0042   0.0008 0.0062   0.0049 0.0039
Coupled Cluster CCSD=FULL         0.0009         0.0019 0.0006 0.0006 0.0040 0.0027 0.0008 0.0057 0.0029 0.0006 0.0037
CCSD(T)=FULL         0.0009           0.0005 0.0007 0.0042 0.0028 0.0008 0.0061 0.0030 0.0006 0.0039
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

n2q1.gif