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Comparison of experiment and theory for rHZn

Species with coordinate rHZn
Species Name
ZnH Zinc monohydride
ZnH2 Zinc hydride
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 0.066
PM3 2 0.005
PM6 2 0.158
composite G2 2 0.038
CBS-Q 2 0.039

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 0.011 2 0.035 2 0.035 2 0.041 4 0.039 2 0.036 2 0.038 2 0.008 2 0.003 2 0.037 2 0.041      
density functional LSDA 2 0.004 2 0.056 2 0.056 2 0.017 2 0.018 2 0.024 2 0.006 2 0.032 2 0.041 2 0.023        
SVWN   2 0.040     2 0.018   2 0.006       2 0.006      
BLYP 2 0.008 2 0.035 2 0.035 2 0.003 4 0.002 2 0.003 2 0.014 2 0.009 2 0.018 2 0.002        
B1B95 2 0.009 2 0.025 2 0.025 2 0.002 2 0.001 2 0.004 2 0.007 2 0.016 2 0.024 2 0.003        
B3LYP 2 0.004 2 0.030 2 0.030 2 0.002 2 0.001 2 0.004 2 0.009 2 0.015 2 0.022 2 0.002 2 0.010      
B3LYPultrafine         2 0.000                 2 0.011
B3PW91 2 0.009 2 0.023 2 0.023 2 0.002 2 0.000 2 0.005 2 0.007 2 0.018 2 0.025 2 0.003        
mPW1PW91 2 0.008 2 0.020 2 0.020 2 0.002 2 0.000 2 0.004 2 0.007 2 0.019 2 0.026 2 0.003        
M06-2X     4 0.018   2 0.025                  
PBEPBE 2 0.012 2 0.029 2 0.029 2 0.002 2 0.001 2 0.005 2 0.011 2 0.012 2 0.022 2 0.004        
PBE1PBE         2 0.002                  
HSEh1PBE   2 0.015     2 0.000   2 0.007           2 0.006  
TPSSh         2 0.003   2 0.002     2 0.006     2 0.000  
wB97X-D     4 0.019   4 0.004   4 0.002   4 0.027   4 0.005 4 0.002 4 0.003 4 0.002
B97D3   4 0.011     4 0.002       4 0.016         4 0.005
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 2 0.020 2 0.013 2 0.013 2 0.018 4 0.002 2 0.013 2 0.013 4 0.033 2 0.047 2 0.013 2 0.003      
MP2=FULL   2 0.020 2 0.020 2 0.018 2 0.000 2 0.015 2 0.015 2 0.034 2 0.048 2 0.019        
MP3         2 0.020   2 0.003              
MP3=FULL         2 0.012   2 0.002              
MP4   2 0.025     2 0.011       2 0.042          
B2PLYP         2 0.002               2 0.005  
Configuration interaction CID   2 0.029 2 0.029 2 0.033 2 0.017     2 0.017            
CISD   2 0.029 2 0.029 2 0.032 2 0.017     2 0.017            
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   2 0.033 2 0.033 2 0.036 2 0.022 2 0.001 2 0.003 2 0.011 2 0.032 2 0.001        
QCISD(T)         2 0.022                  
Coupled Cluster CCD   2 0.035 2 0.035 2 0.036 2 0.021 2 0.000 2 0.003 2 0.013 2 0.032 2 0.001        
CCSD         2 0.023                  
CCSD(T)         2 0.022                  
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 0.034   2 0.034   2 0.063 2 0.028
density functional B3LYP 2 0.008   2 0.007   2 0.082 2 0.004
Moller Plesset perturbation MP2 2 0.004   2 0.003   2 0.056 2 0.003
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.