National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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IIExperimental data
IIICalculated data
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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

Calculated Ionization Energy for N3 (azide radical)

Experimental Ionization Energy is 11.06 ± 0.01 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
composite G2 10.972
G3 10.953
G3B3 10.996
G4 11.013
CBS-Q 10.932

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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
hartree fock HF 5.596     8.619 8.933 8.933 8.956 8.898 8.898 8.939   8.888 8.873 8.943 8.962 8.954 8.968 8.968 8.964
density functional LSDA 9.947 11.631 11.631 11.832 11.869 11.869 11.977 11.944 11.944 11.829   11.958 11.779 11.940   11.945 11.978    
BLYP 9.064 10.655 10.655 10.887 10.909 10.909 11.060 10.975 10.975 10.874   11.038 10.814 10.996   11.029 11.056    
B1B95       10.819 10.885 10.885 10.959 10.891 10.891 10.848   10.911 10.807 10.895   10.934      
B3LYP   10.778 10.778 10.985 11.035 11.035 11.146 11.078 11.078 10.998   11.116 10.947 11.093 11.125 11.118 11.138 11.139  
B3LYPultrafine   10.778     11.035 11.035 11.146 11.078       11.116 10.947 11.093   11.118 11.138    
B3PW91   10.872 10.872 10.993 11.047 11.047 11.113 11.063 11.063 10.999   11.068 10.970 11.058   11.083 11.088    
mPW1PW91   10.798 10.798 10.909 10.971 10.971 11.040 10.980 10.980 10.925   10.996 10.897 10.982   11.014 11.017    
M06-2X     10.628   10.913 10.913 10.989 10.950 10.950 10.888 11.010 10.939 10.831 10.980   10.970 11.010    
PBEPBE 9.232 10.856 10.856 11.014 11.038 11.038 11.152 11.076 11.076 10.997   11.125 10.958 11.091   11.124 11.143    
PBEPBEultrafine   10.856     11.038 11.038 11.152 11.076       11.125 10.958 11.091   11.124 11.143    
PBE1PBE   10.758 10.758 10.884 10.945 10.945 11.018 10.955 10.955 10.904   10.978 10.873 10.965   10.993 11.001    
HSEh1PBE   10.762 10.762 10.883 10.943 10.943 11.016 10.958 10.958 10.900   10.982 10.866 10.968   10.988 11.003    
TPSSh   10.756 10.756 10.866 10.903 10.903 10.972 10.916       10.941 10.826 10.918   10.938 10.955    
wB97X-D       10.879 10.967 10.967 11.026 10.960 10.960 10.909   10.949 10.604 10.930 10.961 10.990 10.960 10.975  
B97D3                     10.980               10.964
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Moller Plesset perturbation MP2         11.013                 11.577          
B2PLYP         11.000 11.000 11.108 11.024 11.024 11.038   11.054 10.914 11.120   11.119 11.187    
B2PLYP=FULL         11.002 11.002 11.110 11.027 11.027 11.042   11.057 10.916 11.126   11.121 11.193    
B2PLYP=FULLultrafine         11.002 11.002 11.110 11.027 11.027 11.042   11.057 10.916 11.126   11.121 11.193    
Configuration interaction CID         10.350                            
CISD         10.229     10.225                      
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
Quadratic configuration interaction QCISD         10.353 10.353 10.436 10.358 10.358 10.609     10.279 10.658   10.528 10.752    
QCISD(T)         10.479     10.497       10.562 10.402 10.817   10.681 10.927    
QCISD(T)=FULL         10.487   10.581           10.408 10.838 10.983 10.687 10.948 11.024  
QCISD(TQ)         10.429   10.521           10.354   10.902 10.632      
QCISD(TQ)=FULL         10.437   10.530           10.360 10.781   10.638      
Coupled Cluster CCSD                   10.601   10.327 10.266   10.782 10.485 10.743    
CCSD=FULL         10.348         10.616   10.344   10.673 10.808   10.770 10.843  
CCSD(T)         10.481 10.481   10.495         10.404 10.805 10.962 10.595 10.918 11.004  
CCSD(T)=FULL         10.489               10.410 10.839 10.988 10.689 10.952 11.029  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 8.374 8.730 8.382 8.824 8.469 8.467     8.960
density functional B3LYP 10.885 10.885 10.865 10.929 11.022 11.005     11.123
PBEPBE                 11.123
wB97X-D 10.755 10.797 10.738 10.839 10.819 10.807      
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.