National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
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XVEntropy data
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XVIIIon data
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XIXIndex of properties
XXH-bond dimers
XXIOddities

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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  
PM6  
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) 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  
SVWN   6.438     6.315 6.312 6.312 6.165 6.164 6.276   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 5.280 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 95.930 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 5.923 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               5.417  
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
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) 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) 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
hartree fock HF 5.771   5.791   5.792 5.536
density functional B3LYP 5.926   5.937   6.178 5.885
Moller Plesset perturbation MP2 5.718   5.735   5.739 5.530
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.