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XVII.C.1.

Calculated Ionization Energy for HCl (Hydrogen chloride)

Experimental Ionization Energy is 12.744 ± 0.009 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  
PM6  
composite G4 12.713
CBS-Q 12.759

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 cc-pV(T+d)Z
hartree fock HF 10.848 11.818 11.640 11.747 11.577 11.573 11.571 11.585 11.590 11.509 11.532 11.530 11.495 11.491 11.572 11.502 11.496 11.491
density functional LSDA 12.517 9.849 13.396 13.409 13.369 13.373 13.415 13.450 13.469 13.359   13.320 13.412 13.417 13.436 13.428 13.424  
SVWN   13.450         13.415                      
BLYP 11.732 12.572 12.499 12.552 12.490 12.491 12.561 12.595 12.609 12.468   12.429 12.527          
B1B95 11.944 9.472 12.666 12.705 12.643 12.634 12.663 12.688 12.701 12.611   12.591 12.645 12.651 12.688 12.663 12.657  
B3LYP 11.981 12.808 12.723 12.773 12.698 12.699 12.744 12.774 12.786 12.673 12.715 12.644 12.712 12.722 12.759 12.734 12.729 12.711
B3LYPultrafine         12.698                          
B3PW91 12.079 12.864 12.770 12.800 12.721 12.722 12.742 12.760 12.774 12.692   12.686 12.711          
mPW1PW91 12.048 12.811 12.730 12.767 12.664 12.664 12.687 12.703 12.734 12.651   12.628 12.650          
M06-2X         12.738                          
PBEPBE 11.911 12.731 12.651 12.694 12.629 12.631 12.678 12.701 12.716 12.604   12.581 12.639 12.651     12.663  
PBE1PBE         12.659                          
HSEh1PBE         12.650                          
TPSSh             12.661                      
Moller Plesset perturbation MP2 10.903 12.195 12.273 12.145 12.231 12.270 12.280 12.266 12.337 12.589 12.323 12.325 12.635 12.764 12.570 12.709 12.795  
MP2=FULL 10.901 12.197 12.276 12.145 12.233 12.274 12.283 12.264 12.335 12.602   12.330 12.642 12.775     12.806 12.653
MP3         12.177                          
MP3=FULL         12.174   12.220                      
MP4   12.210     12.163       12.261       12.577          
B2PLYP         12.481                          
Configuration interaction CID   12.189 12.138 12.143 12.097     12.115                    
CISD     12.131 12.136 12.088     12.111                    
Quadratic configuration interaction QCISD   12.202 12.178 12.159 12.137 12.170 12.180 12.162 12.224 12.462   12.210 12.497          
QCISD(T)         12.148             12.219 12.549   12.476 12.629    
Coupled Cluster CCD   12.210 12.184 12.166 12.146 12.180 12.187 12.167 12.230 12.478   12.221 12.511   12.452 12.576    
CCSD         12.137                          
CCSD(T)                       12.219 12.549 12.695 12.476 12.629 12.724 12.552
CCSD(T)=FULL         12.147                 12.697     12.726  

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 11.790 11.578 11.719 11.531 11.923 11.737
density functional B3LYP 12.778 12.669 12.699 12.616 12.852 12.745
Moller Plesset perturbation MP2 12.114 12.297 12.097 12.289 12.201 12.087
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.