National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
NIST Standard Reference Database 101
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IIExperimental data
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XIII Vibrations
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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 LiH (Lithium Hydride)

Experimental Ionization Energy is 7.9 ± 0.3 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 7.633
G3 7.617
G3MP2 7.587
G4 7.657
CBS-Q 7.583

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-pCVDZ cc-pCVTZ
hartree fock HF 6.498 6.534 6.534 6.552 6.571 6.576 6.578 6.645 6.637 6.594 6.618 6.594 6.626 6.633 6.596 6.628 6.633 6.626 6.602 6.630
density functional LSDA 8.158 8.176 8.176 8.209 8.211 8.215 8.219 8.287 8.281 8.239 8.276 8.217 8.274   8.253 8.282   8.274    
SVWN   8.176     8.211 8.215 8.219 8.287 8.281 8.239 8.276 8.217 8.274   8.253 8.282        
BLYP 7.673 7.737 7.737 7.748 7.753 7.758 7.762 7.813 7.808 7.771 7.795 7.748 7.801   7.760 7.809        
B1B95 7.499 7.517 7.517 7.538 7.542 7.549 7.552 7.625 7.612 7.560 7.590 7.550 7.604 7.615 7.556 7.609 7.619 7.604    
B3LYP 7.810 7.850 7.850 7.864 7.870 7.875 7.879 7.937 7.931 7.890 7.916 7.873 7.922 7.934 7.884 7.929 7.940 7.922 7.884 7.931
B3LYPultrafine   7.850     7.870 7.875 7.879 7.937     7.917 7.873 7.922   7.884 7.929        
B3PW91 7.620 7.642 7.642 7.664 7.673 7.677 7.680 7.738 7.730 7.689 7.717 7.679 7.722   7.686 7.727        
mPW1PW91 7.552 7.578 7.591 7.601 7.600 7.603 7.607 7.662 7.667 7.629 7.652 7.617 7.660   7.624 7.665   7.660    
M06-2X 7.612 7.611 7.612 7.602 7.612 7.616 7.620 7.705   7.629   7.629 7.691   7.643          
PBEPBE 7.542 7.594 7.594 7.610 7.616 7.619 7.623 7.677 7.670 7.634 7.656 7.616 7.664 7.676 7.628 7.672 7.684 7.664    
PBEPBEultrafine   7.594     7.616 7.619 7.623 7.677     7.656 7.616 7.664   7.628 7.672        
PBE1PBE 7.516 7.550 7.550 7.567 7.577 7.586 7.583 7.643 7.635 7.594 7.619 7.583 7.627   7.592 7.633        
HSEh1PBE 7.514 7.550 7.550 7.570 7.577 7.581 7.584 7.642 7.635 7.594 7.621 7.582 7.627   7.592 7.633        
TPSSh         7.781   7.788     7.794     7.820              
wB97X-D     7.537   7.574   7.582   7.638   7.614 7.582 7.626     7.630        
B97D3   7.744     7.775       7.804             7.796        
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-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 6.831 6.880 6.880 6.894 7.057 7.127 7.127 6.956 7.257 7.214 7.275 7.205 7.366 7.420 7.259 7.395 7.434 7.366 7.236 7.572
MP2=FULL 6.832 6.882 6.882 6.896 6.986 7.132 7.137 7.090 7.273 7.233 7.180 7.211 7.396 7.467 7.332 7.443 7.515 7.396 7.232 7.412
MP3         7.100   7.259         7.364 7.527              
MP3=FULL         7.103   7.263                          
MP4   7.026     7.142       7.451   7.348 7.410 7.576   7.491 7.598        
MP4=FULL   7.028     7.145       7.469     7.417 7.608   7.570 7.649        
B2PLYP 7.456 7.414 7.414 7.432 7.556 7.667 7.591 7.735 7.676 7.627 7.655 7.409 7.579   7.525 7.809        
B2PLYP=FULL   7.502     7.546   7.597                          
Configuration interaction CID   7.042 7.042 7.054 7.154     7.260                        
CISD     7.065 7.079 7.176     7.278                        
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-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   7.065 7.065 7.079 7.176 7.316 7.321 7.278 7.474 7.428 7.373 7.433 7.598   7.514 7.620   7.598    
QCISD(T)         7.176     7.277     7.373 7.433 7.598   7.514 7.620        
QCISD(T)=FULL         7.180   7.326         7.439 7.630 7.686 7.592 7.670 7.731      
Coupled Cluster CCD   7.042 7.042 7.054 7.154 7.300 7.305 7.260 7.465 7.417 7.360 7.423 7.594   7.508 7.616        
CCSD         7.176         7.428 7.373 7.433 7.598 7.635 7.514 7.620 7.641      
CCSD=FULL         7.180         7.447 7.376 7.439 7.628 7.683 7.591 7.668 7.728      
CCSD(T)         7.176 7.316 7.321 7.277 7.474 7.428 7.373 7.433 7.598 7.635 7.514 7.620 7.641 7.598 7.448 7.606
CCSD(T)=FULL         7.180           7.377 7.439 7.630 7.686 7.592 7.670 7.731 7.630 7.462 7.645
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-pCVDZ 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 6.505 6.533 6.604 6.599 6.568 6.568
density functional B3LYP 7.690 7.706 7.776 7.767 7.873 7.880
Moller Plesset perturbation MP2 6.844 6.939 6.960 7.030 6.905 6.912
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.