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XVII.C.1.

Calculated Ionization Energy for NO (Nitric oxide)

Experimental Ionization Energy is 9.2642 ± 0.00002 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  
composite G4 9.267
CBS-Q 9.368

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 cc-pV(T+d)Z
hartree fock HF 8.851 9.991 9.991   9.243 9.243 9.269 9.087 9.087 9.016 9.066 9.075 9.001   9.152 9.016   9.001
density functional LSDA 9.294 10.340 10.340 10.634 10.075 10.075 10.218 10.021 10.021 9.925   9.919 9.983   10.128     9.983
SVWN   10.340     10.075   10.218                      
BLYP 8.849 9.785 9.785   9.529 9.529 9.716 9.478 9.478 9.384   9.374 9.464         9.464
B3LYP 9.254 10.121 10.121 10.418 9.782 9.782 9.918 9.703 9.703 9.617 9.746 9.626 9.666   9.826 9.717   9.666
B3LYPultrafine         9.782                     9.717    
B3PW91 9.274 10.199 10.199 10.397 9.753   9.842 9.662 9.662 9.592   9.610 9.609         9.609
mPW1PW91 9.298 10.180 10.206 10.399 9.714 9.714 9.807 9.618 9.641 9.575   9.595 9.593         9.593
M06-2X         9.560                          
PBEPBE 8.880 9.888 9.888 10.110 9.537 9.537 9.688 9.476 9.476 9.404   9.397 9.465         9.465
PBE1PBE         9.675                          
HSEh1PBE         9.835                          
TPSSh             9.760                      
Moller Plesset perturbation MP2 6.369 8.027 8.027 8.259 8.496 8.496 8.598 8.451 8.451 8.609 8.466 8.366 8.684 8.775 8.642 8.776 8.816 8.683
MP2=FULL 5.119 8.024 8.024 8.257 8.497 8.497 8.599 8.456 8.456 8.609   8.366 8.687 8.792 8.642      
MP3         9.048                          
MP3=FULL         9.048   9.128                      
MP4   4.974     8.585       8.507       8.893          
Configuration interaction CID   8.965 8.965 9.266 8.991     8.892                    
CISD     9.145 9.450 9.016     8.905                    
Quadratic configuration interaction QCISD   9.289 9.289 9.563 9.069 9.069 9.163 8.943 8.943 9.083     9.136         9.136
QCISD(T)         9.016                          
Coupled Cluster CCD   8.808 8.808 9.107 8.913 8.913 8.999 8.830 8.830 8.981                
CCSD         9.068                          
CCSD(T)   9.108     8.996   9.097   8.860       9.079     9.183   9.079
CCSD(T)=FULL         8.994                          

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 10.693 9.463 10.530 9.256 10.403 10.399
density functional B3LYP 10.900 10.099 10.755 9.966 10.611 10.591
Moller Plesset perturbation MP2 8.146 8.482 8.137 8.476 8.082 8.074
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.