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XVII.C.1.

Calculated Ionization Energy for NeH (neon hydrogen)

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 G2 11.705
G3 11.799
G3B3 11.775
G4 11.716
CBS-Q 11.721

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 7.754 11.433 11.433 12.121 11.670 11.517 11.744 12.063 11.728 11.413 11.703 11.722 11.584 11.580 11.814 11.596 11.580
density functional LSDA 6.597 10.651 10.651 11.486 11.105 10.975 11.474 11.660 11.374 10.887   11.158 11.311   11.524    
BLYP 6.731 10.536 10.536 11.394 11.037 10.907 11.470 11.571 11.303 10.819   11.091 11.264        
B1B95 7.078     11.616     11.470 11.678 11.383                
B3LYP 7.056 10.890 10.890 11.706 11.322 11.185 11.652 11.823 11.536 11.093 11.638 11.373 11.468 11.515 11.710 11.566 11.550
B3LYPultrafine                               11.565  
B3PW91 7.115 10.981 10.981 11.774 11.381 11.238 11.637 11.855 11.555 11.142   11.421 11.473        
mPW1PW91 7.184 11.014 11.014 11.797 11.396 11.250 11.654 11.871 11.565 11.155   11.446 11.473        
PBEPBE     10.634 11.471 11.101 10.965 11.485 11.624 11.343 10.876     11.289        
HSEh1PBE         11.325                        
TPSSh         11.197   11.482           11.318        
Moller Plesset perturbation MP2         11.454   11.614 11.874 11.446 11.190 11.519 11.394 11.399 11.456 11.685 11.489 11.487
MP2=FULL   11.082 11.082 11.864 11.448 11.264 11.613 11.873 11.444 11.187   11.393 11.384 11.450 11.683   11.474
MP3=FULL         11.474   11.604                    
MP4   11.078     11.430       11.410       11.364        
B2PLYP                         11.388        
Configuration interaction CID         11.481                        
Quadratic configuration interaction QCISD             11.596 11.866 11.434 11.187   11.380 11.388        
QCISD(T)         11.437             11.361 11.368   11.658 11.464  
Coupled Cluster CCD         11.467   11.603 11.885 11.454 11.208   11.407 11.403   11.679 11.476  
CCSD(T)         11.439             11.363 11.370 11.436 11.659 11.464 11.467
CCSD(T)=FULL         11.437                 11.431     11.454

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 12.255   12.302   12.233 12.231
density functional B3LYP 11.947   12.051   11.884 11.880
Moller Plesset perturbation MP2 12.109   12.154   12.055 12.054
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.