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Calculated Ionization Energy for BeH2 (beryllium dihydride)

20 09 09 14 00
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 11.424
G3B3 11.504
G4 11.504
CBS-Q 11.416

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 10.760 10.712 10.639 10.630 10.640 10.638 10.632 10.639 10.633
density functional BLYP 10.898 11.231 11.231 11.180 11.127 11.109 11.148 11.218 11.196 11.113   11.175 11.123     11.086      
B1B95 10.982 11.277 11.277 11.247 11.209 11.216 11.208 11.294 11.231 11.179   11.258 11.185 11.234   11.234 11.235    
B3LYP 11.193 11.507 11.507 11.460 11.419 11.400 11.431 11.498 11.468 11.404 11.464 11.468 11.415 11.455 11.459 11.457 11.456 11.459  
B3LYPultrafine         11.419               11.415 11.455   11.457 11.456    
B3PW91 11.116 11.411 11.411 11.376 11.335 11.316 11.342 11.384 11.357 11.314   11.373       11.354      
mPW1PW91 11.098 11.382 11.395 11.356 11.299 11.280 11.308 11.350 11.336 11.290   11.358 11.306 11.323   11.334 11.323    
M06-2X 11.220 11.488 11.488 11.449 11.413 11.402 11.431 11.469 11.446 11.405   11.466 11.419 11.441   11.452 11.442    
PBEPBE 10.895 11.227 11.227 11.180 11.141 11.122 11.157 11.215 11.187 11.127 11.183 11.183 11.145 11.175   11.187 11.176    
PBEPBEultrafine         11.141               11.145 11.175   11.187 11.176    
PBE1PBE 11.047 11.359 11.359 11.316 11.274 11.274 11.282 11.326 11.297 11.252   11.315 11.269 11.286   11.298 11.285    
HSEh1PBE 11.050 11.361 11.361 11.319 11.278 11.259 11.286 11.330 11.303 11.257   11.319 11.272 11.292   11.303 11.291    
TPSSh   11.363 11.363 11.324 11.279 11.260 11.285 11.316   11.254     11.261 11.270   11.284 11.268    
wB97X-D     11.387   11.319   11.327   11.342     11.377 11.352 11.331     11.332    
B97D3   11.358     11.264   11.279   11.300   11.288 11.302   11.280     11.281    
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 11.165 11.306 11.330 11.176 11.347 11.360   11.301 11.307 11.450 11.488 11.342 11.464 11.494  
MP2=FULL 10.692 11.102 11.102 11.081 11.168 11.310 11.334 11.185 11.358 11.369   11.306 11.312 11.467 11.513 11.352 11.493 11.524  
MP3         11.226   11.393                        
MP3=FULL         11.229   11.422                        
MP4   11.201     11.226       11.530     11.452 11.464 11.556   11.508 11.564    
MP4=FULL   11.202     11.231       11.516       11.467 11.574   11.510 11.596    
B2PLYP         11.315                            
Configuration interaction CID   11.177 11.177 11.146 11.190     11.270                      
CISD     11.127 11.095 11.148     11.226                      
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   11.140   11.108 11.166 11.350 11.373 11.247 11.457 11.429   11.397 11.407 11.513   11.455 11.522    
QCISD(T)         11.172     11.254       11.399 11.412 11.518   11.459 11.527    
Coupled Cluster CCD   11.189 11.189 11.159 11.208 11.390 11.413 11.291 11.499 11.466   11.452 11.456 11.551   11.501 11.560    
CCSD         11.167 11.352 11.375 11.249       11.398 11.410 11.516 11.542 11.457 11.524 11.544  
CCSD=FULL         11.171             11.403 11.412 11.540 11.567 11.460 11.564 11.574  
CCSD(T)         11.172 11.356 11.379 11.255       11.399 11.413 11.519 11.545 11.460 11.528 11.547  
CCSD(T)=FULL         11.176             11.403 11.416 11.543 11.571 11.463 11.567 11.578  
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 11.425 11.377 11.504 11.443 11.585 11.348     11.444
PBEPBE                 11.163
Moller Plesset perturbation MP2 11.025 11.152 11.122 11.217 11.117 10.928     11.435
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.