National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
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.
© 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 CaH (Calcium monohydride)

Experimental Ionization Energy is 5.86 ± 0.09 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 G2 5.639
G3 5.681
G3B3 5.690
G4 5.671
CBS-Q 5.497

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
hartree fock HF 4.190 5.707 5.689 5.689 5.557 5.552 5.553 5.442 5.438 5.503   5.638 5.434 5.411 5.403
density functional LSDA 5.261 5.763 6.357 6.457 6.315 6.312 6.312 6.165 6.164 6.276   6.380 6.163 6.127  
BLYP 4.706 5.887 5.812 5.897 5.696 5.765 5.765 5.648 5.646 5.731   5.825 5.651 5.623  
B1B95 4.632   5.792 5.858 5.716 5.726     5.546 5.664   5.796 5.540 5.503  
B3LYP 4.834 6.045 5.979 6.052 5.918 5.914 5.914 5.776 5.774 5.874   5.985 5.772 5.741 5.739
B3LYPultrafine         5.917               5.771 5.741  
B3PW91 4.801 6.019 5.946 6.026 5.874 5.871 5.871 5.677 5.675 5.820   5.960 5.666 5.630  
mPW1PW91 4.764 6.003 5.931 6.007 5.856 5.853 5.853 5.663 5.661 5.801   5.941 5.654 5.616  
M06-2X 4.955 6.070 5.966 6.120 5.994 5.991 5.991 5.854 5.854 5.945   6.099 5.836 5.799  
PBEPBE 4.752 5.967 5.883 5.971 5.829 5.826 5.826 5.669 5.667 5.786   5.896 5.670 5.635  
PBEPBEultrafine         5.828               5.670 5.635  
PBE1PBE 4.733   5.923 5.992 5.846 5.846 5.843 5.670 5.668 5.795   5.926 5.662 5.625  
HSEh1PBE 4.743 5.990 5.920 5.992 5.847 5.844   5.675 5.673 5.796   5.926 5.666 5.630  
TPSSh   5.917 5.849 5.908 5.747 5.745 5.745 5.541         5.531 5.505  
wB97X-D         5.712   5.707         5.781 5.707 5.417  
B97D3   5.755     5.628   5.627   5.345   5.309 5.732   5.293  
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
Moller Plesset perturbation MP2 4.058 5.638 5.647 5.627 5.504 5.586 5.587 5.489 5.572 5.615   5.589 5.445 5.449 5.448
MP2=FULL 4.054 5.639 5.666 5.627 5.582 5.586 5.587 5.571 5.573 5.615   5.599 5.551 5.605 5.592
MP3         5.587   5.580                
MP4   5.602     5.580       5.577     5.576 5.460 5.472  
MP4=FULL   5.603     5.580               5.559 5.618  
Configuration interaction CID   5.600 5.621 5.592 5.579     5.548              
CISD   5.575 5.603 5.567 5.558     5.546              
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
Quadratic configuration interaction QCISD   5.575 5.603 5.566 5.559 5.577 5.578 5.557 5.575 5.604   5.561 5.462 5.471  
QCISD(T)         5.564             5.567 5.469 5.480  
Coupled Cluster CCD   5.600 5.621 5.592 5.581 5.591 5.593 5.567 5.575 5.616   5.574 5.459 5.468  
CCSD         5.561             5.560 5.462 5.471 5.471
CCSD=FULL         5.560             5.567 5.559 5.620 5.614
CCSD(T)         5.563             5.567 5.469 5.480 5.480
CCSD(T)=FULL         5.563             5.571 5.563 5.627 5.627
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

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 5.771   5.791   5.792 5.536     5.425
density functional B3LYP 5.926   5.937   6.178 5.885     5.766
PBEPBE                 5.664
Moller Plesset perturbation MP2 5.718   5.735   5.739 5.530     5.455
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.