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Comparison of experiment and theory for rZnC

Species with coordinate rZnC
Species Name
Zn(CH3)2 dimethyl zinc
The small prefix is the number of bonds with completed calculations.
Click on an entry for a histogram of the difference distribution.
rms differences (calculated - experiment) in Å
Methods with predefined basis sets
semi-empirical AM1 2 0.031
PM3 2 0.007
PM6 2 0.034
composite G2 2 0.043
CBS-Q 2 0.042

rms differences (calculated - experiment) in Å
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 aug-cc-pVTZ
hartree fock HF   2 0.014 4 0.014 2 0.044 4 0.042 2 0.042 2 0.059 2 0.045 2 0.045 2 0.035 4 0.069      
density functional LSDA   4 0.107 2 0.105 2 0.061 2 0.066 2 0.066 2 0.033 2 0.044 2 0.043 2 0.074        
SVWN   2 0.108     2 0.066   2 0.033       4 0.026      
BLYP   2 0.056 2 0.056 2 0.001 4 0.006 2 0.007 2 0.035 2 0.018 2 0.019 2 0.016        
B1B95   4 0.060 2 0.060 2 0.016 2 0.020 2 0.020 2 0.009 2 0.003 2 0.002 2 0.029        
B3LYP 2 0.382 2 0.053 2 0.053 2 0.005 2 0.009 2 0.010 2 0.025 2 0.009 2 0.010 2 0.018 4 0.033     2 0.024
B3LYPultrafine         2 0.009                 2 0.026
B3PW91   4 0.056 4 0.056 2 0.014 2 0.019 2 0.019 2 0.012 2 0.001 2 0.000 2 0.027        
mPW1PW91   4 0.055 2 0.055 2 0.014 2 0.019 2 0.019 2 0.010 2 0.002 2 0.002 2 0.027        
M06-2X     2 0.018   2 0.016                  
PBEPBE   4 0.065 4 0.065 2 0.018 2 0.024 2 0.024 4 0.014 2 0.001 2 0.000 2 0.033        
PBE1PBE         2 0.020                  
HSEh1PBE   2 0.058     2 0.021   2 0.009           2 0.012  
TPSSh         2 0.011   2 0.015     2 0.021     2 0.017  
wB97X-D     6 0.050   6 0.015   6 0.010   6 0.001   6 0.018 6 0.010 6 0.014 6 0.014
B97D3   6 0.037     6 0.001       6 0.016         6 0.027
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 aug-cc-pVTZ
Moller Plesset perturbation MP2   4 0.011 4 0.011 2 0.015 4 0.018 2 0.021 2 0.001 4 0.016 4 0.020 2 0.035 4 0.020      
MP2=FULL   2 0.003 2 0.003 2 0.009 2 0.031 2 0.031 2 0.001 2 0.021 2 0.022 2 0.050        
MP3         2 0.000   2 0.005              
MP3=FULL         2 0.000   2 0.024              
MP4   2 0.004     2 0.018       2 0.014          
B2PLYP         2 0.011               2 0.016  
Configuration interaction CID   2 0.000 2 0.002 2 0.028 2 0.000     2 0.004            
CISD   2 0.001 2 0.001 2 0.028 2 0.000     2 0.003            
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 aug-cc-pVTZ
Quadratic configuration interaction QCISD   4 0.002 2 0.003 2 0.031 2 0.005 2 0.004 2 0.018 2 0.001 2 0.002 2 0.017        
QCISD(T)         2 0.004                  
Coupled Cluster CCD   4 0.003 2 0.002 2 0.032 2 0.004 2 0.003 2 0.019 2 0.000 2 0.001 2 0.015        
CCSD         2 0.003                  
CCSD(T)         2 0.004                  
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 aug-cc-pVTZ

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF 2 0.054   2 0.051   2 0.078 2 0.042
density functional B3LYP 2 0.023   2 0.022   2 0.094 2 0.014
Moller Plesset perturbation MP2 4 0.022   4 0.016   2 0.071 2 0.009
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.