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Comparison of experiment and theory for rSiN

Species with coordinate rSiN
Species Name
SiN Silicon nitride
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 PM3 1 0.103
PM6 1 0.078
composite G2 1 0.014
G3 1 0.014
G3B3 1 0.002
G4 1 0.004
CBS-Q 1 0.015

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) 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
hartree fock HF   1 0.190 1 0.035 1 0.229 2 0.014 1 0.014 1 0.014 1 0.010 1 0.010 1 0.000 1 0.004 1 0.031 1 0.045 1 0.011 1 0.001 1 0.048 1 0.011 1 0.001 1 0.000
ROHF   1 0.014 1 0.031   1 0.035 1 0.035 1 0.033 1 0.038         1 0.021 1 0.035          
density functional LSDA 1 0.010 1 0.049 1 0.005 1 0.051 1 0.001 1 0.001 1 0.000 1 0.006 1 0.006 1 0.010     1 0.010 1 0.006   1 0.013      
SVWN   1 0.049     1 0.001   1 0.000         1 0.002              
BLYP   1 0.067 1 0.024 1 0.072 2 0.018 1 0.019 1 0.020 1 0.015 1 0.014 1 0.009     1 0.029 1 0.013   1 0.032      
B1B95 1 0.020 1 0.048 1 0.003 1 0.052 1 0.005 1 0.003 1 0.002 1 0.007 1 0.007 1 0.011     1 0.009 1 0.008   1 0.010      
B3LYP 1 0.014 1 0.053 1 0.008 1 0.057 1 0.002 1 0.002 1 0.004 1 0.002   1 0.007 1 0.009 1 0.007 1 0.014 1 0.002 1 0.008 1 0.017 1 0.001 1 0.008 1 0.009
B3LYPultrafine         1 0.002                       1 0.001    
B3PW91   1 0.052 1 0.006 1 0.055 1 0.000 1 0.000 1 0.001 1 0.004   1 0.009     1 0.012 1 0.004   1 0.015      
mPW1PW91 1 0.044 1 0.049   1 0.053 1 0.003 1 0.003 1 0.002 1 0.007 1 0.007 1 0.012     1 0.009 1 0.006   1 0.012      
M06-2X     1 0.006   1 0.008                            
PBEPBE   1 0.065     1 0.015 1 0.015 1 0.015 1 0.011 1 0.011 1 0.006 1 0.003   1 0.026 1 0.010     1 0.011   1 0.004
PBEPBEultrafine         1 0.015                            
PBE1PBE         1 0.002                            
HSEh1PBE   1 0.051     1 0.002   1 0.001             1 0.005          
TPSSh         1 0.006   1 0.007     1 0.002       1 0.003          
wB97X-D     1 0.001   1 0.005   1 0.004   1 0.009     1 0.000 1 0.004 1 0.008     1 0.007    
B97D3   1 0.060     1 0.014       1 0.011               1 0.011    
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
Moller Plesset perturbation MP2   1 0.012 1 0.034 1 0.013 2 0.043 1 0.038 1 0.037 2 0.048 1 0.044 1 0.046   1 0.035 1 0.028 1 0.043 1 0.050 1 0.024 1 0.042 1 0.050 1 0.048
MP2=FULL   1 0.012     1 0.039 1 0.039 1 0.037 1 0.044         1 0.028   1 0.054 1 0.025     1 0.052
MP3         1 0.031   1 0.033                        
MP3=FULL         1 0.033   1 0.033                        
MP4         1 0.025     1 0.031           1 0.030          
B2PLYP         1 0.002                 1 0.000          
Configuration interaction CID         1 0.029     1 0.034                      
CISD         1 0.013                            
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
Quadratic configuration interaction QCISD   1 0.080     1 0.010   1 0.011 1 0.004 1 0.004       1 0.026 1 0.004         1 0.003
QCISD(T)         1 0.015     1 0.009                      
Coupled Cluster CCD               1 0.036         1 0.017            
CCSD         1 0.008                            
CCSD(T)   1 0.076     1 0.011 1 0.011 1 0.012 1 0.004 1 0.004   1 0.002     1 0.006         1 0.000
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

rms differences (calculated - experiment) in Å
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
density functional B1B95 1 0.055 1 0.012        
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.