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. 2010 Mar 26;11(4):1269–1310. doi: 10.3390/ijms11041269

Table 4.

The same quantities of Table 3 as computed within various ab initio approaches: by Density Functional Theory without exchange-correlation (noEX-C), and with B3-LYP, B3-PW91, and Becke97 exchange-correlations, and by Hartree-Fock method, all with minimal (STO-3G) basis sets.

Compound DFT Hartree-Fock
Index Property noEX-C B3-LYP B3-PW91 EDF1 Becke97
I ELUMO 15.69352 2.52946 2.398649 1.561805 2.512676 7.234344
–EHOMO –8.870216 5.158205 5.338667 4.430191 5.165561 7.502962
χ –12.28 1.31 1.47 1.43 1.33 0.13
η 3.41 3.84 3.87 3.00 3.84 7.37
AEL –0.54 5.08 4.54 4.66 5.04 49.74
AHard 1.65 1.46 1.46 1.88 1.47 0.76
II ELUMO 15.11303 0.9238634 0.7736028 –0.04114805 0.9030221 5.579984
–EHOMO –13.04602 4.744987 4.883547 3.513406 4.728943 8.695125
χ –14.08 1.91 2.05 1.78 1.91 1.56
η 1.03 2.83 2.83 1.74 2.82 7.14
AEL –0.478 3.52 3.27 3.79 3.52 4.32
AHard 5.74 2.09 2.096 3.42 2.106 0.83
III ELUMO 15.34953 1.622094 1.477663 0.6587179 1.60312 6.284506
–EHOMO –12.73475 4.751619 4.893573 3.484843 4.739381 7.943096
χ –14.04 1.56 1.71 1.41 1.57 0.83
η 1.31 3.19 3.186 2.07 3.1713 7.11
AEL –0.477 4.28 3.92 4.74 4.27 8.08
AHard 4.41 1.81 1.81 2.78 1.82 0.81
IV ELUMO 16.5171 2.596515 2.475588 1.716375 2.584044 7.102361
–EHOMO –12.45941 3.760901 3.909865 2.872823 3.758234 6.672404
χ –14.49 0.58 0.72 0.58 0.59 –0.21
η 2.03 3.18 3.193 2.29 3.1711 6.89
AEL –0.465 11.58 9.40 11.66 11.48 –31.35
AHard 2.79 1.78 1.77 2.47 1.78 0.82
V ELUMO 16.5102 2.963498 2.848121 2.077958 2.949314 7.449772
–EHOMO –12.06327 3.094653 3.234635 2.291472 3.087551 5.765693
χ –14.29 0.07 0.19 0.11 0.07 –0.84
η 2.22 3.03 3.04 2.18 3.02 6.61
AEL –0.471 102.63 34.82 63.04 97.37 –7.99
AHard 2.60 1.91 1.90 2.65 1.92 0.88
VI ELUMO 14.5038 1.290144 1.146572 0.4413206 1.267581 5.544161
–EHOMO –10.0267 4.156837 4.331527 3.541704 4.159986 6.084805
χ –12.27 1.43 1.59 1.55 1.45 0.27
η 2.24 2.72 2.74 1.99 2.71 5.81
AEL –0.54 4.63 4.16 4.28 4.58 24.53
AHard 2.48 2.04 2.03 2.79 2.05 0.95
VII ELUMO 15.40361 1.534507 1.39925 0.7539564 1.51676 5.631796
–EHOMO –12.32641 3.422596 3.578508 2.691508 3.420128 5.689867
χ –13.87 0.94 1.09 0.97 0.95 0.03
η 1.54 2.48 2.49 1.72 2.47 5.66
AEL –0.481 7.07 6.12 6.88 7.01 229.72
AHard 3.63 2.25 2.24 3.24 2.26 0.99
VIII ELUMO 15.48911 1.614079 1.472582 0.8028092 1.593253 5.815819
–EHOMO –12.3533 3.699537 3.860561 2.910033 3.698387 6.201466
χ –13.92 1.04 1.19 1.05 1.05 0.19
η 1.57 2.66 2.67 1.86 2.65 6.01
AEL –0.479 6.40 5.59 6.33 6.34 34.59
AHard 3.56 2.10 2.093 3.01 2.109 0.93
IX ELUMO 15.08743 1.524559 1.389197 0.7397588 1.502934 5.626748
–EHOMO –11.85368 3.370883 3.52209 2.624703 3.369097 5.680253
χ –13.47 0.92 1.07 0.94 0.93 0.03
η 1.62 2.45 2.46 1.68 2.44 5.65
AEL –0.495 7.23 6.25 7.08 7.15 249.32
AHard 3.50 2.31 2.30 3.36 2.32 1.00
X ELUMO 15.12512 1.53895 1.404091 0.7564005 1.518818 5.640772
–EHOMO –11.90494 3.264767 3.41559 2.541048 3.262239 5.520739
χ –13.52 0.86 1.01 0.89 0.87 –0.06
η 1.61 2.40 2.41 1.65 2.39 5.58
AEL –0.494 7.73 6.63 7.47 7.65 –111.14
AHard 3.52 2.36 2.35 3.43 2.37 1.01