return to home page

XVII.C.1.

Calculated Ionization Energy for AsH3 (Arsine)

Experimental Ionization Energy is 10.06 ± 0.03 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 PM6  
composite G2 9.700
G4 9.792
CBS-Q 10.058

Ionization Energies in eV
Methods with standard basis sets
3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 8.516 8.569 8.748 8.629 8.555 8.551 8.591 8.520 8.536 8.508 8.506 8.530 8.506
density functional BLYP 9.402 9.614 9.692 9.678 9.619 9.654 9.718   9.605 9.664      
B1B95 9.424 9.634 9.699 9.705 9.645 9.660 9.692   9.610 9.624   9.637  
B3LYP 9.556 9.757 9.836 9.819 9.759 9.778 9.836 9.773 9.738 9.776 9.774 9.778 9.776
B3LYPultrafine       9.822                  
B3PW91 9.529 9.730 9.798 9.784 9.725 9.726 9.763   9.688 9.703      
mPW1PW91 9.482 9.678 9.746 9.732 9.672 9.676 9.717   9.638 9.655      
PBEPBE 9.456 9.677 9.728 9.732 9.673 9.692 9.742   9.645 9.682   9.688  
PBEPBEultrafine       9.735                  
PBE1PBE       9.702                  
TPSSh           9.696              
Moller Plesset perturbation MP2 8.779 9.212 9.043 9.272 9.284 9.287 9.274 9.336 9.297 9.521   9.402 9.573
MP2=FULL 8.779 9.216 9.044 9.296 9.308 9.309 9.317   9.298 9.536      
MP3       9.339                  
MP3=FULL       9.349   9.366              
MP4 8.838     9.366                  
B2PLYP                   9.633      
Configuration interaction CID 8.794 9.190 9.057 9.263     9.256            
CISD 8.801 9.198 9.063 9.270     9.263            
Quadratic configuration interaction QCISD 8.842 9.283 9.105 9.350 9.354 9.353 9.349   9.357 9.550      
QCISD(T) 8.842     9.368 9.376 9.377 9.375   9.383 9.610   9.505  
Coupled Cluster CCD 8.831 9.267 9.096 9.335 9.346 9.346 9.335   9.350 9.542      
CCSD(T) 8.842     9.367 9.376 9.377 9.374   9.383 9.609   9.504  
CCSD(T)=FULL       9.379                  

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 8.571   8.627   8.645 8.691
density functional B3LYP 9.682   9.753   9.693 9.764
Moller Plesset perturbation MP2 8.877   8.945   8.919 8.975
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.