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XVII.C.1.

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 PM3  
PM6  
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) TZVP 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 10.639 10.630 10.640 10.638 10.632 10.639
density functional LSDA 11.396 11.764 11.764 11.713 11.627 11.612 11.645 11.708 11.680 11.607 11.666 11.607 11.672   11.645 11.673  
SVWN   11.764     11.627 11.612 11.645 11.708 11.680 11.607   11.607 11.672   11.645 11.673  
BLYP 10.919 11.243 11.243 11.190 11.107 11.089 11.128 11.219 11.190 11.090 11.168 11.103          
B1B95 11.045 11.337 11.337 11.306 11.229 11.235 11.227 11.315 11.241 11.186 11.266 11.182 11.242   11.226 11.244  
B3LYP 11.246 11.557 11.557 11.508 11.420 11.402 11.434 11.517 11.469 11.399 11.463 11.403 11.453 11.463 11.443 11.456 11.463
B3LYPultrafine         11.420             11.403 11.453   11.443 11.456  
B3PW91 11.215 11.519 11.519 11.475 11.388 11.371 11.397 11.433 11.404 11.358 11.409            
mPW1PW91 11.197 11.490 11.503 11.459 11.359 11.341 11.370 11.405 11.389 11.342 11.399 11.342 11.377   11.368 11.379  
M06-2X 11.205 11.533 11.533 11.473 11.419 11.405 11.434 11.427 11.386 11.397 11.473 11.400 11.386   11.428 11.387  
PBEPBE 10.953 11.283 11.283 11.232 11.146 11.129 11.164 11.237 11.194 11.124 11.183 11.136 11.177   11.176 11.179  
PBEPBEultrafine         11.146             11.136 11.177   11.176 11.179  
PBE1PBE 11.136 11.457 11.457 11.409 11.325 11.325 11.335 11.374 11.343 11.295 11.350 11.297 11.331   11.324 11.332  
HSEh1PBE 11.133 11.452 11.452 11.405 11.323 11.305 11.332 11.372 11.343 11.294 11.347 11.294 11.331   11.323 11.332  
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  
Configuration interaction CID   11.194 11.194 11.172 11.246     11.277                  
CISD     11.162 11.130 11.189     11.248                  
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         11.203           11.423 11.456 11.622 11.659 11.511 11.646  

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 10.704 10.701 10.792 10.735 10.792 10.613
density functional B3LYP 11.473 11.384 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.