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author | marcel |
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date | Tue, 24 Jul 2012 11:10:07 -0400 |
parents | ac342506cd4e |
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# # Open Babel file: qeq.txt # # Charge parameters for the QEq and QTPIE methods # Used by QEqCharges and QTPIECharges, which are daughters of OBChargeModel # # Parameters: # # Elt: Element symbol # Eneg: Atomic electronegativity (Volts) # Hard: Atomic (chemical) hardness (Volts/e) # Radius: screening radius (Angstrom) # Elt Eneg Hard Radius H 4.528 13.8904 0.8271 He 9.66 29.8400 1.7640 Li 3.006 4.7720 2.4076 Be 4.877 8.8860 1.2930 B 5.11 9.5000 1.2094 C 5.343 10.1260 1.1346 N 6.899 11.7600 0.9770 O 8.741 13.3640 0.8597 F 10.874 14.9480 0.7686 Ne 11.04 21.1000 1.4394 Na 2.843 4.5920 2.5020 Mg 3.951 7.3860 1.5555 Al 4.06 7.1800 1.6002 Si 4.168 6.9740 1.6474 P 5.463 8.0000 1.4362 S 6.928 8.9720 1.2806 Cl 8.564 9.8920 1.1615 Ar 9.465 12.7100 1.2259 K 2.421 3.8400 2.9920 Ca 3.231 5.7600 1.9947 Sc 3.395 6.1600 1.8651 Ti 3.47 6.7600 1.6996 V 3.65 6.8200 1.6846 Cr 3.415 7.7300 1.4863 Mn 3.325 8.2100 1.3994 Fe 3.76 8.2800 1.3876 Co 4.105 8.3500 1.3760 Ni 4.465 8.4100 1.3661 Cu 4.2 8.4400 1.3613 Zn 5.106 8.5700 1.3406 Ga 3.641 6.3200 1.8179 Ge 4.051 6.8760 1.6709 As 5.188 7.6180 1.5082 Se 6.428 8.2620 1.3906 Br 7.79 8.8500 1.2982 Kr 8.505 11.4300 1.0268 Rb 2.331 3.6920 3.1119 Sr 3.024 4.8800 2.3544 Y 3.83 5.6200 2.0444 Zr 3.4 7.1000 1.6182 Nb 3.55 6.7600 1.6996 Mo 3.465 7.5100 1.5299 Tc 3.29 7.9800 1.4398 Ru 3.575 8.0300 1.4308 Rh 3.975 8.0100 1.4344 Pd 4.32 8.0000 1.4362 Ag 4.436 6.2680 1.8330 Cd 5.034 7.9140 1.4518 In 3.506 5.7920 1.9836 Sn 3.987 6.2480 1.8389 Sb 4.899 6.6840 1.7189 Te 5.816 7.0520 1.6292 I 6.822 7.5240 1.5270 Xe 7.595 9.9500 1.1547 Cs 2.183 3.4220 3.3575 Ba 2.814 4.7920 2.3976 La 2.8355 5.4830 2.0954 Ce 2.774 5.3840 2.1340 Pr 2.858 5.1280 2.2405 Nd 2.8685 5.2410 2.1922 Pm 2.881 5.3460 2.1491 Sm 2.9115 5.4390 2.1124 Eu 2.8785 5.5750 2.0609 Gd 3.1665 5.9490 1.9313 Tb 3.018 5.6680 2.0270 Dy 3.0555 5.7430 2.0006 Ho 3.127 5.7820 1.9871 Er 3.1865 5.8290 1.9711 Tm 3.2514 5.8658 1.9587 Yb 3.2889 5.9300 1.9375 Lu 2.9629 4.9258 2.3325 Hf 3.7 6.8000 1.6896 Ta 5.1 5.7000 2.0157 W 4.63 6.6200 1.7355 Re 3.96 7.8400 1.4655 Os 5.14 7.2600 1.5825 Ir 5 8.0000 1.4362 Pt 4.79 8.8600 1.2968 Au 4.894 5.1720 2.2214 Hg 6.27 8.3200 1.3809 Tl 3.2 5.8000 1.9809 Pb3 3.9 7.0600 1.6274 Bi 4.69 7.4800 1.5360 Po 4.21 8.4200 1.3645 At 4.75 9.5000 1.2094 Rn 5.37 10.7400 1.0698 Fr 2 4.0000 2.8723 Ra 2.843 4.8680 2.3602 Ac 2.835 5.6700 2.0263 Th 3.175 5.8100 1.9775 Pa 2.985 5.8100 1.9775 U 3.341 5.7060 2.0135 Np 3.549 5.4340 2.1143 Pu 3.243 5.6380 2.0378 Am 2.9895 6.0070 1.9126 Cm 2.8315 6.3790 1.8011 Bk 3.1935 6.0710 1.8925 Cf 3.197 6.2020 1.8525 Es 3.333 6.1780 1.8597 Fm 3.4 6.2000 1.8531 Md 3.47 6.2200 1.8471 No 3.475 6.3500 1.8093 Lr 3.5 6.4000 1.7952