National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 22May 2022
NIST Standard Reference Database 101
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XVII.C.1. (III.D.6.)

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
composite G3 11.569
G3B3 11.550
G4 11.550
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 10.639 10.630 10.640 10.638 10.632 10.639 10.633
density functional BLYP               11.219 11.190     11.168              
B3LYP         11.420     11.517           11.453          
M06-2X                     11.464 11.473              
PBEPBE               11.237                      
wB97X-D     11.657                           11.457    
B97D3                 11.292     11.298         11.263   11.261
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 aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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 11.307 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    
B2PLYP=FULLultrafine         11.327               11.357 11.442     11.452    
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ
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         11.207             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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVTZ

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 10.704 10.701 10.792 10.735 10.792 10.613     10.634
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     11.412
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.