National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
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XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
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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 NO2 (Nitrogen dioxide)

Experimental Ionization Energy is 9.586 ± 0.002 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 9.641
CBS-Q 9.755

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 8.889 10.521 10.521 10.844 9.718 9.718 9.781 9.600 9.600 9.370 9.629 9.544 9.443 9.449 9.630 9.471
ROHF   10.318     9.496 9.496 9.563 9.384       9.327 9.217      
density functional LSDA 8.564 10.191 10.191 10.573 10.000 10.000 10.235 10.001 10.001 9.797   9.840 9.940   10.134  
SVWN   8.898         8.692       10.079          
BLYP 8.252 9.734 9.734 10.106 9.540 9.540 9.827 9.553 9.553 9.338   9.384 9.519      
B1B95 8.614 10.082 10.082 10.362 9.456 9.642 9.811 9.594 9.594 9.394   9.489 9.319   9.510 9.381
B3LYP 8.744 10.195 10.195 10.558 9.886 9.886 10.106 9.862 9.862 9.652 9.957 9.729 9.794   10.001 9.873
B3LYPultrafine         9.886                     9.874
B3PW91 8.742 10.263 10.263 10.522 9.825 9.825 9.982 9.784 9.784 9.584   9.684 9.686      
mPW1PW91 8.791 10.267 10.303 10.556 9.799 9.799 9.960 9.751 9.782 9.585   9.658 9.656      
M06-2X     9.867   9.867                      
PBEPBE 8.237 9.819 9.819 10.097 9.502 9.502 9.741 9.496 9.496 9.301   9.361 9.456      
PBE1PBE         8.247                      
TPSSh         9.705   9.871     9.471     9.595      
wB97X-D     10.302   9.851       9.787       9.621     9.671
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
Moller Plesset perturbation MP2 5.642 8.433 8.433 8.886 8.771 8.771 8.968 8.657 8.657 8.621 8.786 8.554 8.731   8.952 8.861
MP2=FULL   8.432     8.753 8.753 8.952 8.644 8.644 8.523   8.545 8.168     0.895
MP3=FULL         8.479   9.514                  
B2PLYP         9.488               9.448      
Configuration interaction CID         9.438                      
CISD         9.381                      
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
Quadratic configuration interaction QCISD   9.644     9.453 9.455 9.632 9.328 9.314 9.331   9.222 9.462      
QCISD(T)         9.270                      
Coupled Cluster CCD         9.011         9.275     9.420      
CCSD         9.471                      
CCSD(T)         9.312               9.086      
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

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 11.213 9.965 11.078 9.876 10.911 10.907
density functional B3LYP 11.041 10.280 10.933 10.228 10.717 10.699
Moller Plesset perturbation MP2 9.044 9.002 9.037 9.017 8.843 8.841
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.