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XVII.C.1.

Calculated Ionization Energy for F (Fluorine atom)

Experimental Ionization Energy is 17.42282 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 17.392
G2MP2 17.357
G2 17.387
G3 17.388
G3B3 17.402
G3MP2 17.406
G4 17.385
CBS-Q 17.469

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 12.599 15.409 15.409 15.643 15.869 15.589 15.755 15.684 15.684 15.526 15.702 15.702 15.660 15.640 15.654 15.649 15.767 15.674 15.653
ROHF 12.599 15.446 15.446 15.694 15.636 15.636 15.801 15.746 15.746 15.577 15.756 15.756 15.713 15.696 15.710 15.703 15.819 15.726 15.705
density functional LSDA 14.507 17.626 17.626 18.159 18.104 18.104 18.521 18.391 18.391 18.030 18.569 18.569 18.492 18.161 18.452 18.494 18.519 18.536 18.523
SVWN 14.507 17.630 17.630 18.169 18.127 18.127 18.565 18.415 18.415 18.069 18.569 18.569 18.492 18.187 18.452 18.494 18.561 18.536 18.523
BLYP 13.799 16.718 16.718 17.278 17.249 17.249 17.748 17.524 17.524 17.177 17.736 17.736 17.666 17.303 17.599 17.665 17.737 17.716 17.708
B1B95 14.012 16.803 16.803 17.222 17.178 17.178 17.523 17.377 17.377 17.111 17.471 17.471 17.412 17.236 17.374 17.407 17.502 17.438 17.427
B3LYP 14.068 16.935 16.935 17.419 17.382 17.382 17.783 17.614 17.613 17.313 17.764 17.764 17.704 17.437 17.658 17.702 17.778 17.740 17.730
B3LYPultrafine 14.068 16.935 16.935 17.419 17.382 17.382 17.783 17.613 17.613 17.313 17.764 17.764 17.704 17.437 17.658 17.702 17.778 17.740 17.730
B3PW91 14.095 16.972 16.972 17.362 17.316 17.316 17.649 17.514 17.514 17.246 17.622 17.622 17.561 17.372 17.531 17.559 17.653 17.594 17.581
mPW1PW91 14.056 16.883 16.903 17.273 17.210 17.210 17.542 17.396 17.413 17.158 17.523 17.523 17.471 17.266 17.418 17.468 17.562 17.500 17.492
M06-2X 14.048 16.962 16.962 17.281 17.244 17.244 17.550 17.466 17.466 17.185 17.555 17.555 17.479 17.291 17.519 17.485 17.551 17.565 17.497
PBEPBE 13.870 16.799 16.799 17.291 17.256 17.256 17.701 17.496 17.496 17.186 17.681 17.681 17.620 17.313 17.562 17.617 17.697 17.667 17.658
PBEPBEultrafine 13.870 16.799 16.799 17.291 17.256 17.256 17.701 17.495 17.495 17.186 17.681 17.681 17.620 17.313 17.562 17.617 17.697 17.667 17.658
PBE1PBE 13.953 16.819 16.819 17.215 17.171 17.171 17.507 17.359 17.359 17.103 17.477 17.477 17.427 17.228 17.392 17.423 17.510 17.460 17.447
HSEh1PBE 13.943 16.843 16.843 17.222 17.178 17.178 17.516 17.370 17.370 17.110 17.486 17.486 17.443 17.231 17.407 17.439 17.514 17.473 17.462
TPSSh         17.063   17.412               17.306        
Moller Plesset perturbation MP2 12.599 16.164 16.164 16.634 16.807 16.807 17.082 16.911 16.911 16.941 17.303 17.303 16.969 16.785 17.194 17.348 17.167 17.312 17.395
MP2=FULL 12.599 16.166 16.166 16.636 16.811 16.811 17.087 16.921 16.921 16.948 17.315 17.315 16.977 16.789 17.206 17.364 17.171 17.324 17.411
ROMP2 12.599 15.446 15.446 15.694 15.636 15.636 15.801 15.745 15.745 15.577 15.756 15.756 15.713 15.696 15.710 15.703 15.819 15.725 15.705
MP3   16.137 16.137 16.611 16.756 16.756 17.014 16.816 16.816 16.895 17.208 17.208 16.862 16.720 17.102 17.254 17.094 17.213 17.293
MP3=FULL         16.759   17.017                        
MP4   16.139 16.139 16.623 16.757 16.757 17.047 16.837 16.837 16.903 17.157 17.263 16.893 16.711 17.140 17.309 17.065 17.160 17.358
MP4=FULL   16.140 16.140 16.624 16.760 16.760 17.050 16.845 16.845 16.909 17.275 17.275 16.900 16.715 17.150 17.324 17.130 17.286 17.373
Configuration interaction CID   16.121 16.121 16.585 16.689 16.689 16.943 16.753 16.753 16.810 17.111 17.111 16.790 16.658 17.010 17.151 17.010 17.114 17.188
CISD   16.119 16.119 16.584 16.690 16.690 16.958 16.759 16.759 16.809 17.123 17.123 16.803 16.655 17.017 17.160 17.022 17.127 17.198
Quadratic configuration interaction QCISD   16.140 16.140 16.619 16.740 16.740 17.022 16.814 16.814 16.875 17.206 17.206 16.867 16.704 17.092 17.245 17.093 17.211 17.287
QCISD(T)   16.139 16.139 16.619 16.746 16.746 17.035 16.835 16.835 16.896 17.256 17.256 16.891 16.707 17.133 17.301 17.117 17.267 17.349
QCISD(TQ)   16.141 16.141 16.621 16.746 16.746 17.030 16.834 16.834 16.896 17.251 17.251 16.889 16.709 17.130 17.296 17.113 17.261 17.342
Coupled Cluster CCD   16.142 16.142 16.620 16.737 16.737 16.999 16.808 16.808 16.874 17.188 17.188 16.850 16.707 17.083 17.233 17.074 17.193 17.271
CCSD   16.141 16.141 16.618 16.737 16.737 17.012 16.813 16.813 16.873 17.200 17.200 16.862 16.704 17.089 17.241 17.085 17.205 17.282
CCSD=FULL   16.141 16.141 16.619 16.740 16.740 17.015 16.821 16.821 16.878 17.211 17.211 16.869 16.707 17.100 17.256 17.088 17.216 17.296
CCSD(T)   16.140 16.140 16.619 16.746 16.746 17.032 16.833 16.833 16.895 17.254 17.254 16.889 16.707 17.131 17.299 17.115 17.265 17.346
CCSD(T)=FULL   16.140 16.140 16.620 16.749 16.749 17.035 16.842 16.842 16.901 17.265 17.265 16.896 16.710 17.142 17.314 17.118 17.275 17.362

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 15.753 15.673 15.659 15.641 15.686 15.678
ROHF 15.793 15.729 15.712 15.702 15.734 15.727
density functional LSDA 18.237 18.186 18.208 18.208 18.395 18.382
SVWN 18.237 18.186 18.208 18.208 18.395 18.382
BLYP 17.432 17.364 17.388 17.383 17.550 17.528
B1B95 17.395 17.333 17.318 17.311 17.374 17.358
B3LYP 17.558 17.489 17.502 17.494 17.637 17.619
B3LYPultrafine 17.556 17.486 17.499 17.491 17.636 17.619
B3PW91 17.466 17.403 17.409 17.401 17.525 17.508
mPW1PW91 17.399 17.332 17.337 17.327 17.435 17.418
M06-2X 17.581 17.529 17.554 17.548 17.493 17.480
PBEPBE 17.458 17.393 17.414 17.407 17.533 17.513
PBEPBEultrafine 17.458 17.393 17.414 17.407 17.533 17.513
PBE1PBE 17.360 17.293 17.301 17.290 17.391 17.374
HSEh1PBE 17.357 17.289 17.297 17.287 17.401 17.385
Moller Plesset perturbation MP2 16.669 16.857 16.681 16.896 16.713 16.713
MP2=FULL 16.669 16.857 16.681 16.896 16.715 16.716
ROMP2 15.793 15.729 15.712 15.702 15.734 15.727
MP3 16.679 16.815 16.668 16.837 16.700 16.697
MP4 16.733 16.850 16.733 16.879 16.745 16.743
MP4=FULL 16.733 16.850 16.733 16.879 16.746 16.745
Configuration interaction CID 16.662 16.746 16.646 16.765 16.676 16.673
CISD 16.680 16.764 16.666 16.782 16.686 16.683
Quadratic configuration interaction QCISD 16.708 16.816 16.703 16.840 16.724 16.722
QCISD(T) 16.726 16.833 16.727 16.866 16.735 16.732
QCISD(TQ) 16.717 16.824 16.717 16.857 16.728 16.726
Coupled Cluster CCD 16.686 16.794 16.679 16.818 16.710 16.708
CCSD 16.698 16.805 16.692 16.830 16.716 16.714
CCSD=FULL 16.698 16.805 16.692 16.830 16.717 16.716
CCSD(T) 16.722 16.829 16.723 16.862 16.732 16.730
CCSD(T)=FULL 16.722 16.829 16.723 16.862 16.733 16.732
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.