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XVII.C.1.

Calculated Ionization Energy for AsH (Arsenic monohydride)

Experimental Ionization Energy is 9.641 ± 0.008 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 9.641
G3 9.787
G3B3 9.791
G4 9.759
CBS-Q 9.768

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 7.053 9.195 9.207 9.403 9.270 9.263 9.284 9.240 9.232 9.266 9.228 9.238 9.227 9.224 9.247 9.227 9.224
ROHF   9.195 9.207 9.403 9.270 9.263 9.290 9.240 9.232     9.238 9.227 9.224 9.247 9.227 9.224
density functional BLYP 7.349 9.278 9.386 9.488 9.447 9.447 9.506 9.485 9.483 9.440   9.442 9.478        
B1B95 7.647 9.538 9.538 9.667 9.601 9.601 9.635 9.591 9.589 9.597   9.582 9.581   9.608    
B3LYP 7.592 9.522 9.619 9.734 9.679 9.678 9.722 9.697 9.695 9.673 9.686 9.670 9.689 9.685 9.709 9.689 9.685
B3LYPultrafine         9.679                     9.689  
B3PW91 7.752 9.675 9.759 9.874 9.810 9.810 9.838 9.800 9.798 9.804   9.793 9.794        
mPW1PW91 7.750 9.675 9.754 9.873 9.808 9.807 9.838 9.799 9.796 9.801   9.789 9.793   9.812 9.795  
M06-2X         9.714                        
PBEPBE 7.610 9.534 9.632 9.736 9.692 9.692 9.738 9.704 9.702 9.682   9.677 9.696   9.718 9.700  
PBE1PBE         9.781                        
HSEh1PBE         9.761                        
TPSSh             9.800                    
Moller Plesset perturbation MP2 6.833 9.124 9.483 9.347 9.523 9.535 9.562 9.517 9.535 9.623 9.578 9.542 9.703 9.747 9.611 9.726 9.759
MP2=FULL 6.830 9.120 9.481 9.330 9.544 9.557 9.583 9.565 9.585 9.662   9.540 9.694 9.730 9.608 9.717 9.743
MP3         9.517                        
MP4   9.047     9.497       9.515       9.704        
Configuration interaction CID   9.040 9.405 9.264 9.458     9.449                  
CISD   9.041 9.407 9.265 9.459     9.451                  
Quadratic configuration interaction QCISD   9.031 9.419 9.256 9.469 9.479 9.505 9.463 9.480 9.593   9.471 9.651   9.552 9.674  
QCISD(T)         9.475             9.479 9.682        
Coupled Cluster CCD   9.031 9.416 9.255 9.466 9.478 9.504 9.460 9.478 9.587   9.470 9.643   9.548 9.665  
CCSD         9.469             9.471 9.650        
CCSD(T)         9.475             9.479 9.682 9.733 9.570 9.710 9.744
CCSD(T)=FULL         9.487               9.670 9.716 9.566 9.698 9.728

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 9.416   9.417   9.470 9.424
density functional B3LYP 9.811   9.816   9.828 9.816
Moller Plesset perturbation MP2 9.333   9.335   9.361 9.326
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.