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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 AM1  
PM3  
PM6  
composite G2 12.700
G3 12.704
G3MP2 12.706
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) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
hartree fock HF 10.848 11.818 11.640 11.747 11.577 11.573 11.571 11.585 11.590 11.509 11.513 11.532 11.489 11.530 11.495 11.491 11.572 11.502 11.496 11.491 11.525 11.488
density functional LSDA 12.517 9.849 13.396 13.409 13.369 13.373 13.415 13.450 13.469 13.359 13.436 13.403   13.320 13.412 13.417 13.436 13.428 13.424 13.412 13.339 13.404
BLYP 11.732 12.572 12.499 12.552 12.490 12.491 12.561 12.595 12.609 12.468 12.567 12.528   12.429 12.527   12.577 12.559   12.526 12.446 12.520
B1B95 11.944   12.666 12.705 12.643 12.634 12.663 12.886 12.701 12.611   12.646   12.591 12.645 12.651 12.688 12.663 12.657 12.645 12.609 12.639
B3LYP 11.981 12.808 12.723 12.773 12.698 12.699 12.744 12.774 12.786 12.673 12.742 12.715 12.703 12.644 12.712 12.722 12.759 12.734 12.729 12.711 12.655 12.705
B3LYPultrafine   12.808     12.698 12.699 12.744 12.773   12.672 12.742 12.715   12.643 12.712   12.758 12.734   12.711 12.655 12.705
B3PW91 12.079 12.864 12.770 12.800 12.721 12.722 12.742 12.760 12.774 12.692 12.730 12.719   12.686 12.711   12.760 12.724   12.709 12.696 12.703
mPW1PW91 12.048 12.811 12.730 12.767 12.664 12.664 12.687 12.703 12.734 12.651 12.691 12.679   12.628 12.650   12.722 12.685   12.667 12.656 12.661
M06-2X 12.079 12.863 12.766 12.814 12.738 12.735 12.759 12.778 12.789 12.718 12.757 12.738   12.676 12.742   12.763 12.756   12.741 12.678 12.740
PBEPBE 11.911 12.731 12.651 12.694 12.629 12.631 12.678 12.701 12.716 12.604 12.675 12.644 12.632 12.581 12.639 12.651 12.693 12.668 12.663 12.639 12.595 12.632
PBEPBEultrafine   12.730     12.629 12.631 12.678 12.701   12.604 12.675 12.644   12.580 12.639   12.692 12.667   12.639 12.594 12.632
PBE1PBE 11.987   12.700 12.743 12.659 12.806 12.682 12.701 12.714 12.628 12.669 12.652   12.619 12.643   12.696 12.661   12.642 12.627 12.636
HSEh1PBE 11.981 12.791 12.696 12.733 12.650 12.650 12.674 12.695 12.708 12.619 12.663 12.646   12.609 12.637   12.688 12.654   12.636 12.617 12.630
TPSSh         12.639   12.661     12.604         12.628              
wB97X-D     12.802   12.723   12.742   12.768     12.718   12.742 12.712     12.724        
B97D3   12.711     12.580   12.626   12.661   12.620       12.596     12.619        
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Moller Plesset perturbation MP2 10.903 12.195 12.273 12.145 12.231 12.270 12.280 12.266 12.337 12.589 12.657 12.323 12.640 12.325 12.635 12.764 12.570 12.709 12.795 12.639 12.326 12.637
MP2=FULL 10.901 12.197 12.276 12.145 12.233 12.274 12.283 12.264 12.335 12.602 12.667 12.323   12.330 12.642 12.775 12.575 12.718 12.806 12.654 12.340 12.660
MP3         12.177   12.274       12.591 12.256   12.262 12.569         12.574 12.261 12.570
MP3=FULL         12.174   12.220                              
MP4   12.210     12.163       12.261   12.604 12.241   12.236 12.577   12.497 12.659   12.581 12.237 12.579
MP4=FULL   12.209     12.162       12.254   12.604     12.237 12.577   12.498 12.662   12.586 12.244 12.593
B2PLYP 11.579 12.556 12.513 12.516 12.481 12.493 12.524 12.539 12.569 12.578 12.645 12.517   12.474 12.614   12.632 12.655   12.615 12.480 12.610
B2PLYP=FULL   12.557     12.482   12.525                              
Configuration interaction CID   12.189 12.138 12.143 12.097     12.115     12.421     12.162 12.407         12.406 12.160 12.403
CISD     12.131 12.136 12.088     12.111     12.409     12.153 12.396         12.394 12.152 12.392
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ
Quadratic configuration interaction QCISD   12.202 12.178 12.159 12.137 12.170 12.180 12.162 12.224 12.462 12.515 12.208   12.210 12.498   12.443 12.562   12.498 12.210 12.495
QCISD(T)         12.148     12.178     12.575 12.224   12.219 12.549   12.476 12.629   12.551 12.219 12.549
QCISD(TQ)         12.147   12.195       12.571     12.219 12.545 12.690 12.476 12.625        
Coupled Cluster CCD   12.210 12.184 12.166 12.146 12.180 12.187 12.167 12.230 12.478 12.528 12.217   12.221 12.511   12.452 12.576   12.512 12.219 12.510
CCSD         12.137         12.463 12.515 12.208   12.211 12.498 12.626 12.442 12.563 12.649 12.499 12.210 12.496
CCSD=FULL         12.135         12.467 12.512 12.203   12.212 12.497 12.626 12.443 12.564 12.650 12.501 12.216 12.507
CCSD(T)         12.148 12.184 12.196 12.178 12.243 12.501 12.575 12.224   12.219 12.549 12.695 12.476 12.629 12.724 12.552 12.219 12.549
CCSD(T)=FULL         148.716           12.573 12.219   12.220 12.549 12.697 12.477 12.632 12.726 12.555 12.226 12.562
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP Def2TZVPP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ

Ionization Energies in eV
Methods with effective core potentials (select basis sets)
daug-cc-pVDZ daug-cc-pVTZ daug-cc-pVQZ Sadlej_pVTZ 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.