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
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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

Calculated Ionization Energy for NaH (sodium hydride)

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  
PM6  
composite G3 6.886
G3B3 6.892
G4 6.921
CBS-Q 6.922

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 cc-pV(T+d)Z cc-pCVTZ
hartree fock HF 1.579 5.622 5.646 5.711 5.741 5.742 5.743 5.746 5.745 5.771 5.706 5.715 5.732 5.740 5.714 5.737 5.743 5.732 5.754
density functional LSDA 4.060 7.549 7.549 7.684 7.688 7.689 7.690 7.730 7.726 7.725 7.699 7.660 7.702   7.682 7.713     7.731
SVWN   7.543     7.688 7.689 7.690 7.730 7.726 7.725 7.699 7.660 7.702   7.682 7.713     7.731
BLYP 3.580 7.098 7.105 7.146 7.155 7.156 7.157 7.186 7.184 7.193 7.158 7.126 7.172           7.196
B1B95                   6.897 6.822 6.678             6.865
B3LYP 3.577 7.142 7.152 7.205 7.217 7.218 7.219 7.240 7.238 7.252 7.214 7.189 7.224 7.244 7.201 7.234 7.254 7.224 7.249
B3LYPultrafine         7.218             7.189 7.225   7.202 7.235     7.249
B3PW91 3.329 6.836 6.849 6.947 6.964 6.965 6.965 6.979 6.975 6.993 6.941 6.929 6.960           6.984
mPW1PW91 3.210 6.786 6.822 6.891 6.894 6.895 6.895 6.900 6.913 6.940 6.879 6.871 6.900   6.882 6.907   6.900 6.924
M06-2X   6.821 6.929 6.907 6.929 6.929 6.932 6.959 6.950 6.955 6.902 6.881 6.934   6.899 6.931     6.963
PBEPBE 3.382 6.919 6.928 7.003 7.016 7.016 7.017 7.041 7.037 7.048 7.005 6.983 7.023   7.000 7.032   7.023 7.046
PBEPBEultrafine         7.017             6.984 7.024   7.001 7.033     7.046
PBE1PBE 3.171 6.801 6.801 6.882 6.900 6.900 6.900 6.913 6.909 6.929 6.878 6.866 6.895   6.877 6.903     6.919
HSEh1PBE 3.187 6.793 6.806 6.886 6.904 6.904   6.919 6.916 6.933 6.886 6.871 6.902   6.882 6.909     6.925
TPSSh         7.063   7.064     7.091     7.051           7.073
wB97X-D     6.692   6.828   6.834   6.843   6.786 6.834 6.821     6.822      
B97D3   7.033     7.106       7.095             7.085      
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 cc-pV(T+d)Z cc-pCVTZ
Moller Plesset perturbation MP2 1.794 6.513 6.130 5.506 6.233 6.295 6.154 6.495 6.489 6.349 5.882 6.398 6.489 6.154 6.364 6.412 6.848 6.516 6.251
MP2=FULL 1.876 5.990 6.065 6.084 6.178 6.310 6.312 6.222 6.401 6.436 6.284 6.325 6.512   6.424 6.585     6.601
MP3=FULL         6.305   6.441                       6.761
MP4   6.165     6.342       6.561   6.438 6.525 6.699   6.642 6.727     6.721
MP4=FULL   6.167     6.359       6.607     6.532 6.742   6.674 6.810     6.824
B2PLYP         6.622                           6.684
B2PLYP=FULL                                     6.987
Configuration interaction CID   6.185 6.250 6.271 6.357     6.392                     6.740
CISD     6.294 6.318 6.397     6.428                     6.751
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 cc-pV(T+d)Z cc-pCVTZ
Quadratic configuration interaction QCISD   6.233   6.318 6.397 6.508 6.510 6.428 6.597 6.617 6.481 6.562 6.730   6.674 6.757   6.730 6.751
QCISD(T)         6.397           6.481 6.562 6.730   6.674 6.757     6.751
Coupled Cluster CCD   6.185 6.250 6.271 6.357 6.479 6.481 6.392 6.576 6.596 6.453 6.539 6.719   6.662 6.747     6.740
CCSD         6.397           6.481 6.562 6.730 6.765 6.674 6.757 6.775   6.751
CCSD=FULL         6.415           6.502 6.569 6.770 6.852 6.704 6.834 7.426   6.843
CCSD(T)         6.397           6.481 6.562 6.730 6.765 6.674 6.757 6.775 6.730 6.751
CCSD(T)=FULL                     6.506 6.570 6.774 6.860 6.706 6.840 7.451   6.858
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 cc-pV(T+d)Z cc-pCVTZ

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 5.610 5.644 5.675 5.708 5.613 5.683
density functional B3LYP 6.870 6.891 6.920 6.945 6.867 7.188
Moller Plesset perturbation MP2           5.447
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.