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XVII.C.1.

Calculated Ionization Energy for N2O (Nitrous oxide)

Experimental Ionization Energy is 12.889 ± 0.004 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 12.833
CBS-Q 12.827

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
hartree fock HF 6.706 10.374 10.374 10.722 11.058 11.058 11.098 11.049 11.049 11.004 11.012 11.025 11.038 11.051 11.093 11.057
density functional LSDA 11.180 13.383 13.383 13.642 13.595 13.595 13.730 13.709 13.709 13.521   13.520 13.679   13.686  
SVWN   13.383         13.730                  
BLYP 10.188 12.274 12.274 12.585 12.541 12.541 12.729 12.645 12.645 12.466   12.461 12.643      
B1B95 10.393 12.616 12.616 12.885 12.706 12.874 12.976 12.916 12.916 12.789   12.810 12.719   12.768  
B3LYP 10.257 12.452 12.452 12.756 12.760 12.760 12.902 12.837 12.837 12.682 12.878 12.688 12.825   12.866 12.870
B3LYPultrafine         12.760                      
B3PW91 10.364 12.602 12.602 12.810 12.812 12.812 12.903 12.860 12.859 12.722   12.750 12.822      
mPW1PW91 10.264 12.499 12.533 12.737 12.723 12.723 12.818 12.763 12.793 12.663   12.664 12.731      
M06-2X         12.848                      
PBEPBE 10.396 12.520 12.520 12.748 12.699 12.699 12.844 12.771 12.771 12.618   12.633 12.759      
PBE1PBE         12.723                      
HSEh1PBE         12.718                      
TPSSh             12.738                  
Moller Plesset perturbation MP2 10.868 12.985 12.985 13.738 13.720 13.720 13.850 13.669 13.669 13.787 13.666 13.624 13.871   13.945  
MP2=FULL   12.986     13.721 13.721 13.850 13.674 13.674     13.625 13.863      
MP3         12.630                      
MP3=FULL         12.634   12.724                  
MP4         13.269               13.498      
B2PLYP         12.827               12.930      
Configuration interaction CID         12.393                      
CISD         12.284                      
Quadratic configuration interaction QCISD   11.449     12.293 12.293 12.397 12.286 12.286       12.542      
QCISD(T)         12.386                      
Coupled Cluster CCD         12.699             12.611        
CCSD         12.278                      
CCSD(T)                       12.322 12.691   12.617 12.805
CCSD(T)=FULL         12.082                      

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 10.453 10.887 10.477 10.967 10.550 10.549
density functional B3LYP 12.649 12.627 12.617 12.678 12.770 12.756
Moller Plesset perturbation MP2 14.008 13.864 13.926 13.755 13.927 13.934
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.