National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

Calculated Ionization Energy for SiC (silicon monocarbide)

Experimental Ionization Energy is 9.2 ± 0.4 eV
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 AM1  
PM3  
PM6  
composite G2 10.160
G3 10.264
G3B3 10.603
G4 10.175
CBS-Q 10.310

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) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 6.286 9.832 11.306   6.452 9.641 9.670 11.064 11.064 9.509 9.548 9.570 9.566 11.050 9.574 11.030 11.050
ROHF   9.529 9.655 9.500 9.568 9.568 9.628 9.628 9.628     9.555 9.575 9.594 9.558 9.578 9.595
density functional LSDA 7.458 12.520 10.406 10.292 10.301 10.301 10.385 10.405 10.405 10.282   10.310 10.375   10.312 10.376  
SVWN   10.979     10.877   10.969       10.984            
BLYP 6.369 9.274 9.318 9.227 9.199 9.199 9.302 9.291 9.291 9.169   8.244 9.257        
B1B95 7.670 10.476 10.476 10.477 10.421 10.421 10.501 10.489 10.489 10.396   10.467 10.458 10.466 10.497   10.469
B3LYP 7.680 10.510 10.507 10.483 10.442 10.442 10.537 10.520 10.520 10.435 10.535 10.493 10.512 10.519 10.542 10.521 10.522
B3LYPultrafine         10.442                     10.521  
B3PW91 7.799 10.609 10.601 10.565 10.524 10.524 10.596 10.592 10.592 10.510   10.575 10.576        
mPW1PW91 7.769 10.591 10.592 10.550 10.520 10.520 10.596 10.585 10.585 10.507   10.568 10.572        
M06-2X     10.492   10.492                        
PBEPBE 6.608 9.528 9.572 9.474 9.442 9.442 9.526 9.513 9.513 9.397   9.439 9.468 9.476     9.480
PBE1PBE         10.494                        
HSEh1PBE   9.224     10.481   10.489           10.470        
TPSSh         10.425   10.497     10.408     10.472        
wB97X-D     10.638   10.541       10.617       10.591     10.595  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 6.195 10.062 10.163 10.088 10.270 10.270 10.170 10.396 10.396 10.564 10.416 10.423 10.671   10.506 10.704  
MP2=FULL 6.180 10.054 10.148 10.079 10.291 10.291 10.381 10.221 10.221 10.611   10.433 10.705     10.301  
ROMP2 8.949 15.180 13.169 12.563 13.972 13.972 14.067 14.231 14.231     14.058 14.990   14.233    
MP3         10.393                        
MP3=FULL         9.504   10.499                    
MP4   9.668     9.816               10.865        
B2PLYP         10.364               10.507        
Configuration interaction CID   10.123 10.277 10.136 10.286     10.397                  
CISD     10.202         10.308                  
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   9.710 9.870 9.687 9.880 9.880 9.970 10.001 10.001 10.146   10.031          
QCISD(T)         9.683             9.842 10.334        
Coupled Cluster CCD   9.922 10.097 9.934 10.384 10.384 10.132 10.507 10.507 10.688   10.549 10.780   10.633 10.806  
CCSD         10.005                        
CCSD(T)                       9.940 10.331     10.171  
CCSD(T)=FULL         -96.690                        
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 cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF   9.669   9.617   10.573
density functional B3LYP 10.600 10.527 10.475 10.437 10.333 10.576
Moller Plesset perturbation MP2 10.275 10.430 10.118 10.406 10.156 10.186
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.