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Calculated Ionization Energy for NOH (NOH)

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 9.709
G3 9.819
G3B3 9.813
G4 9.760
CBS-Q 9.779

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 8.077 10.518 10.518 10.529 9.820 9.812 9.897 9.792 9.801 9.686 9.847 9.724 9.727 9.732 9.836 9.763 9.744
ROHF   10.489 10.489 10.462 9.733 9.723 9.802 9.700 9.710   9.751 9.639 9.629 9.629 9.740 9.660 9.640
density functional LSDA 8.314 10.193 10.193 10.459 10.056 10.061 10.279 10.104 10.128 9.982 10.203 9.955 10.138   10.246 10.213  
SVWN   10.193     10.056 10.061 10.279 10.104 10.128 9.982   9.955 10.138   10.246 10.213  
BLYP 7.966 9.708 9.708 9.958 9.531 9.534 9.795 9.583 9.603 9.453 9.729 9.426 9.629   9.766 9.732  
B1B95 8.390 10.083 10.083 10.219 9.711 9.711 9.871 9.713 9.733 9.625 9.799 9.619 9.720   9.831 9.782  
B3LYP 8.462 10.152 10.152 10.347 9.869 9.869 10.074 9.897 9.914 9.779 10.009 9.768 9.914 9.948 10.037 9.991 9.979
B3LYPultrafine   10.152     9.870 9.870 10.074 9.897     10.009 9.769 9.914   10.038 9.992  
B3PW91 8.498 10.254 10.254 10.380 9.894 9.893 10.047 9.903 9.921 9.805 9.976 9.805 9.902   10.009 9.959  
mPW1PW91 8.549 10.294 10.294 10.405 9.903 9.901 10.056 9.905 9.922 9.812 9.985 9.816 9.903   10.020 9.965  
M06-2X 8.511 10.300 10.300 10.396 9.841 9.841 9.997 9.897 9.915 9.761 9.963 9.745 9.925   9.957 9.977  
PBEPBE 8.000 9.832 9.832 10.020 9.583 9.585 9.806 9.613 9.634 9.513 9.741 9.493 9.658   9.780 9.751  
PBEPBEultrafine   9.833     9.583 9.586 9.806 9.614     9.742 9.493 9.658   9.781 9.751  
PBE1PBE 8.443 10.217 10.217 10.339 9.835 9.835 9.992 9.837 9.855 9.749 9.929 9.748 9.847   9.957 9.912  
HSEh1PBE 8.443 10.212 10.212 10.339 9.837 9.836 9.995 9.842 9.859 9.748 9.935 9.747 9.851   9.959 9.915  
TPSSh 8.324 10.170 10.170 10.273 9.789 9.784 9.945 9.806 9.818 9.693 9.889 9.697 9.806 9.832 9.908 9.871 9.863
wB97X-D 8.514 10.223 10.223 10.351 9.871 9.870 10.017 9.863 9.879 9.769 9.910 9.772 9.825 9.846 9.964 9.874 9.870
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 7.961 9.707 9.707 9.937 9.495 9.533 9.715 9.432 9.510 9.524 9.605 9.402 9.667 9.738 9.751 9.781 9.786
MP2=FULL 7.958 9.704 9.704 9.934 9.488 9.527 9.708 9.428 9.506 9.513 9.605 9.398 9.642 9.735 9.744 9.738 9.782
ROMP2 7.137 9.433 9.433 9.707 9.404 9.446 9.622 9.362 9.436 9.465 9.524 9.326 9.609   9.660    
MP3         9.664   9.855       9.753 9.570 9.831        
MP3=FULL   9.940 9.940 10.131 9.658 9.694 9.849 9.602 9.674 9.694 9.754 9.566 9.806   9.881 9.885  
MP4   9.659     9.433       9.445   9.545 9.344 9.632   9.732 9.758  
MP4=FULL   9.657     9.426       9.441     9.340 9.605   9.726 9.714  
B2PLYP 8.062 9.861 9.861 10.073 9.642 9.654 9.847 9.640 9.675 9.600 9.772 9.548 9.731   9.841 9.824  
B2PLYP=FULL 8.061 9.860 9.860 10.072 9.640 9.652 9.846 9.639 9.674 9.597 9.772 9.547 9.726   9.839 9.813  
B2PLYP=FULLultrafine 8.643 10.318 10.318 10.434 9.854 9.850 10.002 9.851 9.865 9.741 9.940 9.754 9.833   9.956 9.892  
Configuration interaction CID   9.963 9.963 10.136 9.656     9.607                  
CISD   9.854 9.854 10.030 9.599     9.553                  
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   9.572 9.572 9.820 9.491 9.528 9.703 9.456 9.525 9.574 9.611 9.410 9.708   9.758 9.819  
QCISD(T)         9.407     9.362     9.531 9.324 9.636   9.701 9.765  
QCISD(T)=FULL         9.402   9.627         9.322 9.615 9.723 9.697 9.725 9.771
QCISD(TQ)         9.430   9.652         9.346 9.662 9.746 9.715 9.785  
QCISD(TQ)=FULL         9.426   9.647         9.344 9.640 9.746 9.711 9.746  
Coupled Cluster CCD   9.894 9.894 10.094 9.627 9.661 9.822 9.577 9.645 9.671 9.725 9.535 9.799   9.857 9.898  
CCSD         9.531         9.605 9.644 9.446 9.737 9.809 9.784 9.844 9.851
CCSD=FULL         9.526         9.597 9.647 9.443 9.715 9.810 9.780 9.805 9.850
CCSD(T)         9.427 9.467   9.380     9.550 9.342 9.652 9.736 9.717 9.777 9.787
CCSD(T)=FULL         9.422           9.551 9.339 9.630 9.737 9.712 9.737 9.785
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 10.680 9.977 10.647 9.918 10.618 10.617
density functional B3LYP 10.657 10.123 10.607 10.090 10.514 10.499
wB97X-D 10.520 9.986 10.476 9.946 10.446 10.434
Moller Plesset perturbation MP2 10.359 9.728 10.282 9.688 10.182 10.177
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.