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XVII.C.1.

Calculated Ionization Energy for As (Arsenic atomic)

Experimental Ionization Energy is 9.8152 eV
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 G1 9.901
G2MP2 9.879
G2 9.914
G3B3 9.806
G4 9.800
CBS-Q 10.051

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 aug-cc-pVDZ aug-cc-pVTZ
hartree fock HF 7.003 9.331 9.428 9.560 9.480 9.480 9.503 9.449 9.449 9.468 9.454 9.460 9.443 9.470 9.441
density functional SVWN   10.238     10.481   10.523                
BLYP 7.137 9.356 9.562 9.580 9.612 9.612 9.670 9.644 9.731 9.598   9.611 9.637    
B3LYP 7.411 9.600 9.799 9.827 9.849 9.849 9.893 9.863 9.863 9.836 9.857 9.844 9.856 9.884 9.857
B3PW91 7.614 9.791 9.970 10.005 10.012 10.012 10.043 10.006 10.006 9.997   10.005 9.999    
mPW1PW91 7.615 9.787 9.963 10.002 10.008 10.008 10.041 10.001 10.001 9.993   9.998 9.996    
M06-2X         9.862                    
PBEPBE 7.457 9.657 9.847 9.875 9.897 9.897 9.945 9.911 9.911 9.880   9.888 9.903 9.930 9.908
PBE1PBE         9.981                    
HSEh1PBE         9.960                    
TPSSh         9.974   10.005           9.962    
Moller Plesset perturbation MP2 6.794 9.254 9.801 9.495 9.824 9.824 9.849 9.810 9.810 9.914 9.869 9.827 9.997 9.885  
MP2=FULL 6.789 9.251 9.799 9.474 9.850 9.850 9.874 9.868 9.868 9.962   9.826 9.989    
MP3             9.834                
MP3=FULL         9.844   9.869                
MP4   9.179     9.805       9.794           10.012
B2PLYP         9.767               9.823    
Configuration interaction CID         9.767                    
CISD         9.758                    
Quadratic configuration interaction QCISD   9.163 9.732 9.404 9.770 9.770   9.756 9.756 9.877   9.756      
QCISD(T)         9.773             9.760 9.965    
Coupled Cluster CCD   9.162 9.740 9.403 9.779 9.779   9.765 9.765 9.886   9.764      
CCSD         9.771                    
CCSD(T)         9.774             9.760 9.966 9.835 9.984

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 9.602   9.602   9.670 9.654
density functional B3LYP 9.934   9.934   9.990 9.994
Moller Plesset perturbation MP2 9.502   9.502   9.546 9.542
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.