National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
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XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for SiN (Silicon nitride)

Please note! These calculated ionizataion energies have the vibrational zero-point energy (zpe) included, but the zpe has NOT been scaled. Click on an entry for more details, including the ionization energy with a scaled zpe.
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
semi-empirical PM6  
composite G4 11.032
CBS-Q 10.292

Ionization Energies in eV
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
hartree fock HF 5.938 7.694 8.274 7.545 8.497 8.497 8.554 8.523 8.523 8.495   8.424 8.518 8.271 8.486 8.520 8.327 8.499 8.523
density functional LSDA 8.265 8.629 10.982 10.991 11.013 11.013 11.103 11.090 11.090 10.997       10.949 11.058   11.022    
BLYP   9.946 10.004 10.004 10.033 10.033 10.140 10.101 10.101 10.017       9.970 10.074        
B1B95 7.247   10.030 10.011 10.017 10.085 10.165 10.134 10.134 10.062       10.012 10.011        
B3LYP 7.265 9.964 10.060 10.027 10.093 10.093 10.189 10.154 10.154 10.079   10.143 10.158 10.026 10.121 10.161 10.103 10.147 10.169
B3LYPultrafine         10.093                         11.728  
B3PW91   10.015 10.116 10.065 10.139 10.139 10.211 10.189 10.189 10.119       10.069 10.143        
mPW1PW91 8.442 9.914 10.053 9.995 10.057 10.057 10.134 10.104 10.128 10.062       9.983 10.056        
M06-2X     9.985   10.017                            
PBEPBE   10.138 10.200 10.191 10.220 10.220 10.309 10.271 10.271 10.199     10.265 10.154 10.236        
PBE1PBE         10.067                            
HSEh1PBE   9.912     10.049   10.127               10.054        
TPSSh         10.088   10.159     10.062         10.083        
wB97X-D     10.056   10.073   10.152   10.124     10.085   10.152 10.065     10.083  
B97D3   9.960     10.056   10.135   10.110   10.126       10.057     10.078  
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
Moller Plesset perturbation MP2   9.194 9.505 9.351 9.709 9.709 9.804 9.763 9.763 9.933   9.756 10.022 9.665 9.963 10.105 9.803 10.027 10.133
MP2=FULL   9.192     9.712 9.712 9.805 9.767 9.767         9.669   10.136      
MP3         9.462                            
MP3=FULL         9.459   9.550                        
MP4                             9.984        
B2PLYP         10.038                   10.138        
Configuration interaction CID         9.304     9.354                      
CISD         9.383                            
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
Quadratic configuration interaction QCISD   9.305     9.721 9.721 9.807 9.771 9.771         9.717 9.970        
Coupled Cluster CCD         9.426     9.481           9.407          
CCSD         9.665                            
CCSD(T)                             10.093        
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

Ionization Energies in eV
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
hartree fock HF           8.526   8.416    
Moller Plesset perturbation MP2             10.009   10.299  
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.