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 LiN atoms 1 and 2

For LiN (Lithium Nitride)
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2=FULL 0.0000 0.0002 0.0002 0.0007 -0.0654 0.0048 0.0137 -0.0603 0.0056 0.0081 0.0117 0.0023 0.0018 0.0121 0.0172 0.0389 0.0181 0.0216 0.0371 0.0275
MP3=FULL         0.0718   0.0210                          
B2PLYP=FULL 0.0001 -0.0000 -0.0000 0.0002 0.0016 0.0016 0.0042 0.0026 0.0026 0.0023 0.0040 0.0007 0.0006 0.0040   0.0126 0.0074   0.0126 0.0089
Quadratic configuration interaction QCISD(T)=FULL         0.0051           0.0132   0.0016 0.0148   0.0502 0.0261   0.0507 0.0317
Coupled Cluster CCSD=FULL         0.0050         0.0090 0.0127 0.0025 0.0017 0.0141 0.0185 0.0494 0.0257 0.0252 0.0484 0.0312
CCSD(T)=FULL         -0.2410           0.0131 0.0024 0.0017 0.0148 0.0196 0.0485 0.0264 0.0240 0.0500 0.0315
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 daug-cc-pVDZ daug-cc-pVTZ

linq1.gif