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Calculated Ionization Energy for BeH2 (beryllium dihydride)

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 PM6  
composite G3 11.569
CBS-Q 11.595

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 Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 10.454 10.770 10.770 10.749 10.729 10.695 10.715 10.687 10.651 10.645 10.712 10.634 10.639 10.630 10.640 10.638 10.632 10.639
density functional BLYP               11.219 11.190   11.168              
B3LYP         11.420     11.517           11.453        
M06-2X                     11.473              
PBEPBE               11.237                    
wB97X-D     11.657                           11.457  
B97D3                 11.292               11.263  
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Moller Plesset perturbation MP2 10.692 11.100 11.100 11.079 11.164 11.312 11.334 11.176 11.347 11.360 11.301 11.412 11.307 11.441 11.497 11.342 11.459  
MP2=FULL 10.692 11.102 11.102 11.081 11.169 11.319 11.341 11.185 11.358 11.373 11.306   11.312 11.470 11.534 11.352 11.506  
MP3         11.255   11.429                      
MP4   11.204     11.272       11.530   11.452   11.492 11.615   11.537 11.628  
MP4=FULL   11.206     11.279       11.541       11.497 11.647   11.546 11.679  
Configuration interaction CID   11.194 11.194 11.172 11.246     11.277                    
CISD     11.162 11.130 11.189     11.248                    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
Quadratic configuration interaction QCISD   11.175   11.143 11.206 11.413 11.436 11.270 11.498 11.498 11.418   11.451 11.584   11.500    
QCISD(T)         11.205           11.419   11.453 11.591   11.504 11.604  
Coupled Cluster CCD   11.207 11.207 11.185 11.264 11.450 11.472 11.298 11.525 11.530 11.452   11.488 11.610   11.534 11.622  
CCSD         11.205           11.418   11.452 11.584   11.500 11.596 11.626
CCSD=FULL         11.211           11.422   11.455 11.617 11.654 11.508 11.644 11.662
CCSD(T)         11.204           11.419   11.453 11.591 11.631 11.504 11.604 11.634
CCSD(T)=FULL                     11.423   11.456 11.622 11.659 11.511    
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) TZVP Def2TZVPP 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)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD
hartree fock HF         10.704 10.701 10.792 10.735 10.792 10.613
density functional B3LYP         11.473   11.550 11.465 11.602 11.363
Moller Plesset perturbation MP2         11.025 11.152 11.122 11.217 11.117 10.928
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.