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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 Def2TZVPP 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 0.006 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      
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 0.003 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 0.005 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 0.004   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 0.006 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 0.015   1 0.011   1 0.004       1 0.010     1 0.010    
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 Def2TZVPP 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 0.060 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 Def2TZVPP 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 Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.