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 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 PM3  
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) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z daug-cc-pVTZ
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 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  
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     8.241   8.230           8.294                  
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   8.458     8.404                 8.446            
TPSSh         8.399   8.429     8.396       8.435            
wB97X-D     8.175   8.144   8.182   8.194     8.147 8.182 8.197     8.198      
B97D3   8.106     8.071   8.113   8.116   8.125 8.051   8.115     8.123     8.127
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 7.326 8.145 8.145 8.090 8.122 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            
B2PLYP=FULLultrafine         8.268               8.360 8.347     8.348      
Configuration interaction CID   8.178 8.178 8.124 8.133     8.219                        
CISD     8.180 8.126 8.137     8.225                        
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 cc-pV(T+d)Z daug-cc-pVTZ
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    
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 cc-pV(T+d)Z 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 8.205 8.234 8.243 8.253 8.178 7.546     8.160
density functional B3LYP 8.464 8.469 8.497 8.487 8.527 7.826     8.492
PBEPBE                 8.429
Moller Plesset perturbation MP2 8.199 8.256 8.233 8.276 8.172 7.511     8.247
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.