National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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XVII.C.1. (III.D.6.)

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 AM1  
PM3  
PM6  
composite G2 12.843
G3 12.825
G3B3 12.847
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 aug-cc-pVQZ
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 11.056
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 13.712  
SVWN   13.383         13.730       13.725            
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 12.753  
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 12.856 12.866 12.870 12.871
B3LYPultrafine         12.760                     12.871  
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   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   12.490     12.718   12.817           12.740        
TPSSh         12.642   12.738     12.547     12.662        
wB97X-D     12.539   12.788       12.813       12.743     12.770  
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 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 13.992  
MP2=FULL 10.867 12.986 12.986 13.739 13.721 13.721 13.850 13.674 13.674 13.781   13.625 13.863     13.981  
MP3         12.630                        
MP3=FULL         12.634   12.724                    
MP4   12.750     13.273       13.289       13.498        
B2PLYP         12.827               12.930        
Configuration interaction CID   11.579 11.579 12.187 12.393     12.348                  
CISD   11.479 11.479 11.997 12.284     12.261                  
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   11.449 11.449 11.927 12.293 12.293 12.397 12.286 12.286 12.470   12.205 12.542        
QCISD(T)         12.386             12.299 12.664   12.591 12.778  
Coupled Cluster CCD   11.800 11.800 12.488 12.699 12.699 12.803 12.647 12.647 12.827   12.611 12.875   12.898 12.976  
CCSD         12.278                        
CCSD(T)                       12.322 12.691   12.617 12.805  
CCSD(T)=FULL         12.082                        
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 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.