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author marcel
date Sat, 15 Dec 2012 13:16:40 -0500
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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