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XVII.C.1.

Calculated Ionization Energy for HNO (Nitrosyl hydride)

Experimental Ionization Energy is 10.1 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 PM3  
PM6  
composite G4 10.202
CBS-Q 10.170

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 7.952 9.493 9.493 9.638 9.285 9.253 9.337 9.232 9.207 9.122 9.230 9.142 9.145   9.261 9.185 9.170
density functional LSDA 8.801 10.397 10.397 10.647 10.507 10.486 10.684 10.530 10.511 10.397   10.350 10.518   10.634    
SVWN   10.397     10.507   10.684                    
BLYP 8.357 9.822 9.822 10.070 9.890 9.868 10.108 9.908 9.889 9.767   9.728 9.910        
B1B95 8.674 10.145 10.145 10.321 9.983 10.056 10.211 10.062 10.040 9.950   9.928 9.926   10.047    
B3LYP 8.681 10.120 10.120 10.343 10.132 10.107 10.301 10.130 10.109 9.999 10.193 9.972 10.109 10.148 10.241 10.191 10.184
B3LYPultrafine         10.132                        
B3PW91 8.694 10.172 10.172 10.322 10.103 10.076 10.222 10.088 10.065 9.970   9.957 10.042        
mPW1PW91 8.685 10.134 10.161 10.301 10.046 10.017 10.165 10.024 10.024 9.933   9.901 9.978        
M06-2X         10.171                        
PBEPBE 8.391 9.922 9.922 10.103 9.914 9.889 10.091 9.917 9.896 9.799   9.769 9.911        
PBE1PBE         10.012                        
HSEh1PBE         10.012                        
TPSSh             10.111                    
Moller Plesset perturbation MP2 8.601 9.486 9.486 9.711 10.095 10.130     9.985 10.083 9.820 9.907 10.209   10.289 10.345  
MP2=FULL   9.485     10.090 10.124           9.903 10.175     10.296  
MP3         10.074                        
MP3=FULL         10.067   10.241                    
MP4         10.059               10.221        
B2PLYP         9.899               9.943        
Configuration interaction CID         9.935     9.833                  
CISD         9.819                        
Quadratic configuration interaction QCISD   9.577     9.788 9.815 9.968 9.732 9.775     9.667 9.972        
Coupled Cluster CCD         10.089     9.986       9.929          
CCSD         9.814                        
CCSD(T)                       9.698 10.023        
CCSD(T)=FULL         9.821                        

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 9.926 9.384 9.859 9.308 9.636 9.635
density functional B3LYP 10.589 10.295 10.539 10.248 10.447 10.437
Moller Plesset perturbation MP2 10.002   9.953 9.885 9.848 9.849
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.