return to home page

XVII.C.1.

Calculated Ionization Energy for Cl (Chlorine atom)

Experimental Ionization Energy is 12.96764 eV
Original data displayed. Press to display differences.
Differences displayed. Press to display original data.

Ionization Energies in eV
Methods with predefined basis sets
composite G1 12.867
G2MP2 12.789
G2 12.846
G3 12.890
G3B3 12.903
G3MP2 12.874
G4 12.920
CBS-Q 12.923

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ
hartree fock HF 11.224 11.851 11.841 11.796 12.412 11.781 11.782 11.821 11.821 11.777 11.774 11.774 11.782 11.815 11.774 11.766 11.829 11.775 11.766
ROHF 11.224 11.860 11.864 11.804 11.804 11.804 11.804 11.844 11.844 11.796 11.795 11.795 11.802 11.833 11.795 11.786 11.845 11.794 11.786
density functional LSDA 13.158 10.512 13.666 13.890 13.641 13.641 13.658 12.869 12.869 13.710 13.725 13.725 13.724 13.135 12.659 13.722 13.116 13.728 13.724
SVWN 13.158 13.711 13.705 13.680 13.679 13.679 13.717 13.775 13.775 13.678 13.725 13.725 13.724 13.681 13.725 13.722 13.746 13.728 13.724
BLYP 12.347 12.857 12.826 12.844 12.814 12.814 12.866 12.925 12.958 12.844 12.909 12.909 12.893 12.835 12.893 12.901 12.930 12.912 12.907
B1B95 12.603 10.133 12.935 12.906 12.918 12.902 12.930 12.975 12.975 12.900 12.928 163.990 12.926 12.914 12.936 12.919 12.975 12.943 12.921
B3LYP 12.574 13.060 13.055 13.036 13.031 13.031 13.071 13.120 13.120 13.031 13.072 13.072 13.065 13.033 13.065 13.066 13.100 13.074 13.068
B3LYPultrafine 12.575 13.059 13.054 13.036 13.030 13.030 13.071 13.120 13.120 13.031 13.072 13.072 13.065 13.033 13.064 13.066 13.100 13.074 13.069
B3PW91 12.659 13.070 13.059 13.022 13.016 13.016 13.036 13.077 13.077 13.014 13.031 13.031 13.036 13.037 13.032 13.029 13.072 13.035 13.032
mPW1PW91 12.621 13.004 13.012 12.978 12.953 12.953 12.975 13.014 13.032 12.969 12.988 12.988 12.990 12.972 12.969 12.989 13.027 12.993 12.993
M06-2X 12.530 12.995 13.003 12.998 12.990 12.990 13.015 13.038 13.038 12.988 12.997 12.997 13.005 12.979 13.004 12.992 13.029 13.008 12.993
PBEPBE 12.510 12.964 12.953 12.941 12.934 12.934 12.977 13.023 13.023 12.933 12.976 12.976 12.966 12.936 12.963 12.967 13.002 12.979 12.973
PBEPBEultrafine 12.511 12.964 12.953 12.941 12.934 12.934 12.977 13.023 13.023 12.933 12.976 12.976 12.966 12.936 12.963 12.967 13.002 12.979 12.973
PBE1PBE 12.557 12.988 12.977 12.949 12.941 12.941 12.964 13.006 13.006 12.940 12.960 12.960 12.960 12.957 12.956 12.953 12.995 12.963 12.957
HSEh1PBE 12.548 12.985 12.976 12.944 12.937 12.937 12.960 13.005 13.005 12.936 12.958 12.958 12.958 12.953 12.954 12.952 12.992 12.960 12.954
TPSSh         12.927   12.949               12.950        
Moller Plesset perturbation MP2 11.224 12.185 12.353 12.131 12.298 12.298 12.305 12.369 12.369 12.681 12.713 12.713 12.379 12.423 12.709 12.841 12.605 12.766 12.865
MP2=FULL 11.223 12.188 12.355 12.132 12.299 12.299 12.306 12.366 12.366 12.690 12.716 12.716 12.379 12.427 12.712 12.847 12.609 12.769 12.872
ROMP2 11.224 11.860 11.864 11.804 11.804 11.804 11.804 11.844 11.844 11.796 11.795 11.795 11.802 11.833 11.795 11.786 11.845 11.794 11.786
MP3   12.218 12.316 12.170 12.268 12.268 12.275 12.328 12.328 12.695 12.718 12.718 12.344 12.395 12.714 12.862 12.593 12.774 12.884
MP3=FULL         12.265   12.271                        
MP4   12.225 12.300 12.183 12.254 12.254 12.263 12.318 12.318 12.689 12.598 12.725 12.326 12.369 12.717 12.879 12.531 12.647 12.902
MP4=FULL   12.225 12.299 12.183 12.253 12.253 12.261 12.311 12.311 12.693 12.722 12.722 12.322 12.370 12.715 12.880 12.579 12.783 12.904
Configuration interaction CID   12.216 12.258 12.170 12.209 12.209 12.216 12.266 12.266 12.580 12.596 12.596 12.276 12.325 12.599 12.729 12.498 12.648 12.748
CISD   12.216 12.256 12.173 12.204 12.204 12.212 12.265 12.265 12.574 12.590 12.590 12.273 12.320 12.593 12.723 12.494 12.642 12.741
Quadratic configuration interaction QCISD   12.226 12.290 12.183 12.239 12.239 12.249 12.302 12.302 12.649 12.672 12.672 12.314 12.360 12.672 12.815 12.552 12.727 12.835
QCISD(T)   12.227 12.295 12.186 12.249 12.249 12.260 12.314 12.314 12.679 12.715 12.715 12.322 12.362 12.708 12.867 12.573 12.776 12.891
QCISD(TQ)   12.227 12.294 12.185 12.249 12.249 12.260 12.313 12.313 12.679 12.715 12.715 12.322 12.363 12.708 12.867 12.574 12.776 12.891
Coupled Cluster CCD   12.226 12.292 12.180 12.244 12.244 12.251 12.302 12.302 12.655 12.676 12.676 12.316 12.364 12.677 12.820 12.554 12.732 12.840
CCSD   12.226 12.289 12.182 12.239 12.239 12.248 12.301 12.301 12.650 12.672 12.672 12.313 12.360 12.673 12.815 12.551 12.728 12.836
CCSD=FULL   12.225 12.288 12.180 12.237 12.237 12.246 12.295 12.295 12.653 12.669 12.669 12.308 12.360 12.670 12.815 12.551 12.725 12.835
CCSD(T)   12.226 12.295 12.185 12.249 12.249 12.260 12.314 12.314 12.679 12.715 12.715 12.321 12.362 12.708 12.868 12.572 12.776 12.891
CCSD(T)=FULL   12.226 12.294 12.184 12.248 12.248 12.259 12.308 12.308 12.684 12.714 12.714 12.317 12.363 12.707 12.869 12.573 12.775 12.893

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 11.881 11.861 11.786 11.771 12.059 11.806
ROHF 11.889 11.882 11.795 11.794 12.067 11.816
density functional LSDA 13.611 13.604 13.517 13.516 13.730 13.690
SVWN 13.611 13.604 13.517 13.516 13.730 13.690
BLYP 12.879 12.866 12.777 12.773 12.958 12.820
B1B95 12.892 12.881 12.798 12.792 13.038 12.909
B3LYP 13.072 13.060 12.969 12.964 13.182 13.022
B3LYPultrafine 13.072 13.060 12.969 12.964 13.182 13.022
B3PW91 13.060 13.048 12.955 12.949 13.217 13.040
mPW1PW91 13.024 13.012 12.918 12.911 13.176 12.990
M06-2X 12.922 12.909 12.840 12.833 12.992 12.979
PBEPBE 12.980 12.968 12.877 12.872 13.083 12.919
PBEPBEultrafine 12.980 12.968 12.877 12.872 13.083 12.919
PBE1PBE 12.997 12.985 12.893 12.886 13.136 12.946
HSEh1PBE 12.995 12.982 12.891 12.884 13.135 12.945
Moller Plesset perturbation MP2 12.128 12.419 12.099 12.374 12.281 12.117
MP2=FULL 12.128 12.419 12.099 12.374 12.281 12.107
ROMP2 11.889 11.882 11.795 11.794 12.067 11.816
MP3 12.162 12.383 12.139 12.345 12.307 12.141
MP4 12.173 12.360 12.155 12.325 12.311 12.149
MP4=FULL 12.173 12.360 12.155 12.325 12.311 12.136
Configuration interaction CID 12.165 12.318 12.141 12.274 12.308 12.139
CISD 12.168 12.312 12.146 12.269 12.308 12.140
Quadratic configuration interaction QCISD 12.173 12.348 12.156 12.312 12.311 12.149
QCISD(T) 12.176 12.354 12.160 12.321 12.311 12.152
QCISD(TQ) 12.175 12.355 12.159 12.321 12.311 12.152
Coupled Cluster CCD 12.169 12.353 12.150 12.317 12.311 12.148
CCSD 12.172 12.348 12.154 12.312 12.311 12.149
CCSD=FULL 12.172 12.348 12.154 12.312 12.311 12.135
CCSD(T) 12.175 12.354 12.159 12.321 12.311 12.151
CCSD(T)=FULL 12.175 12.354 12.159 12.321 12.311 12.138
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.