National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 AM1  
PM3  
PM6  
composite G2 9.690
G3 9.714
G3B3 9.613
G3MP2 9.722
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 aug-cc-pVQZ
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 9.463
ROHF   10.318 10.318 10.647 9.496 9.496 9.563 9.384 9.384   9.418 9.327 9.217 9.222 9.411 9.246 9.236
density functional LSDA 8.564 10.191 10.191 10.573 10.000 10.000 10.235 10.001 10.001 9.797 10.079 9.840 9.940   10.134 10.018  
SVWN   8.898     10.000 10.000 8.692 10.001 10.001 9.797 10.079 9.840 9.940   10.134 10.018  
BLYP 8.252 9.734 9.734 10.106 9.540 9.540 9.827 9.553 9.553 9.338 9.683 9.384 9.519   9.738 9.628  
B1B95 8.614 10.082 10.082 10.362 9.456 9.642 9.811 9.594 9.594 9.214 9.681 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 9.839 10.001 9.874 9.870
B3LYPultrafine   10.195     9.886 9.886 10.106 9.862     9.957 9.729 9.794   10.001 9.874  
B3PW91 8.742 10.263 10.263 10.522 9.825 9.825 9.982 9.784 9.784 9.584 9.836 9.684 9.686   9.876 9.746  
mPW1PW91 8.791 10.267 10.303 10.556 9.799 9.799 9.960 9.751 9.782 9.585 9.846 9.658 9.656   9.885 9.754  
M06-2X 8.793 10.496 9.867 10.715 9.867 9.867 10.019 9.868 9.868 9.603 9.899 9.703 9.776   9.894 9.824  
PBEPBE 8.237 9.819 9.819 10.097 9.502 9.502 9.741 9.496 9.496 9.301 9.611 9.361 9.456   9.654 9.557  
PBEPBEultrafine   9.820     9.502 9.502 9.741 9.496     9.611 9.361 9.456   9.654 9.557  
PBE1PBE 8.671 10.225 10.225 10.488 8.247 9.761 9.926 9.715 9.715 9.522 9.793 9.619 9.635   9.822 9.704  
HSEh1PBE 8.664 10.206 10.206 10.479 9.756 9.756 9.922 9.712 9.712 9.514 9.793 9.610 9.633   9.817 9.701  
TPSSh   10.179 10.179 10.374 9.705 9.705 9.871 9.675   9.471 9.753 9.570 9.595   9.771 9.667  
wB97X-D 8.827 10.302 10.302 10.581 9.851 9.851 9.990 9.786 9.787 9.580 9.797 9.703 9.621 9.654 9.864 9.671 9.684
B97D3   9.989     9.550       9.532             9.539  
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 5.642 8.433 8.433 8.886 8.771 8.771 8.968 8.657 8.657 8.621 8.786 8.554 8.729 8.661 8.952 8.861 8.760
MP2=FULL 5.639 8.432 8.431 8.884 8.753 8.753 8.952 8.644 8.644 8.523 8.782 8.545 8.168 5.950 8.939 0.895 7.016
ROMP2 5.858 8.749 8.749   8.986 8.986 9.186 8.870 8.870 8.909 8.997 8.764 9.059   9.177    
MP3         9.312   8.705       9.492 9.263 9.539        
MP3=FULL   9.908 9.908 10.346 8.479 8.481 9.514 9.402 9.402 9.365 9.495 9.268 9.478   9.612 9.592  
MP4   7.786     7.538       8.658   8.776 8.582 8.884   9.037 9.051  
MP4=FULL   7.781     8.770       8.649     8.576 8.830   9.028 9.033  
B2PLYP 7.317 9.616 9.616 9.982 9.488 9.487 9.703 9.433 9.433 9.305 9.544 9.310 9.448   9.633 9.555  
B2PLYP=FULL 7.315 9.616 9.616 9.981 9.482 9.482 9.698 9.430 9.430 9.296 9.543 9.308 9.432   9.630 9.538  
B2PLYP=FULLultrafine 8.648 10.377 10.377 10.757 9.884 9.884 10.038 9.814 9.814 9.594 9.883 9.719 9.704   9.909 9.759  
Configuration interaction CID   9.723 9.723 10.124 9.438     9.343                  
CISD   9.738 9.738 10.137 9.381     9.336                  
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   9.644 9.644 10.028 9.455 9.455 9.632 9.328 9.314 9.331 9.445 9.222 9.463   9.604 9.596  
QCISD(T)         9.270     9.177     9.313 9.074 9.354   9.490 9.514  
QCISD(T)=FULL         9.289   9.492         9.065 9.295   9.479 9.450  
QCISD(TQ)         9.386   9.581         9.146 9.473        
QCISD(TQ)=FULL         9.365                   9.851    
Coupled Cluster CCD   9.553 9.553 9.977 9.297 9.373 9.178 9.188 9.188 9.275 9.130 8.751 9.420   9.379 9.541  
CCSD         9.471         9.331 9.439 9.224 9.471 9.578 9.545 9.602 9.636
CCSD=FULL         9.444         9.299 9.428 9.212 9.410 9.563 9.473 9.537 9.620
CCSD(T)         9.312 9.312 8.875 9.179 9.179   8.921 9.076 9.086 9.453 9.488 9.354 9.515
CCSD(T)=FULL         9.292           9.308 9.067 9.233 9.349 9.478 9.430  
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 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
wB97X-D 10.901 10.091 10.797 10.035 10.627 10.612
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.