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Release 22May 2022
NIST Standard Reference Database 101
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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
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 8.271 8.486 8.520 8.327 8.499 8.523 8.498
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 10.026 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           10.096                
PBEPBE   10.138 10.200 10.191 10.220 10.220 10.309 10.271 10.271 10.199     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 10.080   10.057     10.078   10.077
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 daug-cc-pVTZ
Moller Plesset perturbation MP2   9.194 9.505 9.351 9.709 9.709 9.804 9.763 9.763 9.933   9.756 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          
B2PLYP=FULLultrafine         10.040               9.988 10.143     10.186    
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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         9.673                            
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 cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF   8.526   8.416         8.518
density functional B3LYP                 10.158
PBEPBE                 10.265
Moller Plesset perturbation MP2     10.009   10.299       10.022
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.