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XVII.C.1.

Calculated Ionization Energy for BeH (beryllium monohydride)

Experimental Ionization Energy is 8.21 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 8.320
G3 8.411
G3B3 8.414
G4 8.396
CBS-Q 8.334

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
hartree fock HF 7.359 8.148 8.148 8.095 8.115 8.108 8.143 8.173 8.162 8.110 8.099 8.178 8.159 8.159 8.181 8.158 8.159 8.159
density functional LSDA 7.989 8.774 8.774 8.709 8.710 8.705 8.751 8.782 8.777 8.708   8.783 8.775   8.801     8.775
SVWN   8.774     8.709   8.751                      
BLYP 7.680 8.365 8.365 8.299 8.292 8.285 8.339 8.369 8.362 8.291   8.378 8.355          
B1B95 7.583 8.280 8.280 8.226 8.235 8.220 8.264 8.304 8.277 8.217   8.297 8.281   8.321 8.282   8.281
B3LYP 7.824 8.508 8.508 8.446 8.443 8.437 8.483 8.512 8.505 8.442 8.439 8.522 8.498 8.499 8.541 8.499 8.499 8.498
B3LYPultrafine         8.443                     8.500    
B3PW91 7.795 8.489 8.489 8.439 8.442 8.437 8.473 8.489 8.483 8.437   8.506 8.480          
mPW1PW91 7.780 8.463 8.477 8.428 8.415 8.410 8.450 8.467 8.475 8.423   8.498 8.470         8.470
M06-2X         8.230                          
PBEPBE 7.728 8.448 8.448 8.388 8.383 8.378 8.426 8.445 8.439 8.378   8.464 8.433         8.433
PBE1PBE         8.405                          
HSEh1PBE         8.404                          
TPSSh         8.399   8.429           8.435          
Moller Plesset perturbation MP2 7.326 8.145 8.145 8.090 8.121 8.145 8.182 8.205 8.233 8.179 8.137 8.242 8.249 8.254 8.258 8.253 8.257 8.249
MP2=FULL 7.326 8.147 8.147 8.091 8.125 8.150 8.186 8.213 8.240 8.186   8.245 8.257 8.273 8.260   8.277 8.257
MP3         8.125                          
MP3=FULL         8.130   8.200                      
MP4   8.165     8.131       8.262       8.280          
B2PLYP         8.266               8.344          
Configuration interaction CID   8.178 8.178 8.124 8.133     8.219                    
CISD     8.180 8.126 8.137     8.225                    
Quadratic configuration interaction QCISD   8.180   8.126 8.137 8.169 8.205 8.225 8.264 8.207   8.272 8.279         8.279
QCISD(T)         8.148             8.283 8.293   8.306 8.297    
Coupled Cluster CCD   8.178 8.178 8.124 8.133 8.166 8.202 8.219 8.260 8.202   8.270 8.274   8.291 8.277    
CCSD         8.137                          
CCSD(T)         8.148             8.283 8.293 8.297 8.306 8.297 8.299 8.293
CCSD(T)=FULL         8.152                 8.319     8.321  

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 8.205 8.234 8.243 8.253 8.178 7.546
density functional B3LYP 8.464 8.469 8.497 8.487 8.527 7.826
Moller Plesset perturbation MP2 8.199 8.256 8.233 8.276 8.172 7.511
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.