Mercurial > repos > marcel > caddsuite_linux_x86_64
comparison CADDSuite-1.6/data/OpenBabel/qeq.txt @ 17:25a03362403c draft
Uploaded
| author | marcel |
|---|---|
| date | Sat, 15 Dec 2012 13:10:41 -0500 |
| parents | |
| children |
comparison
equal
deleted
inserted
replaced
| 16:1a24aef40d01 | 17:25a03362403c |
|---|---|
| 1 # | |
| 2 # Open Babel file: qeq.txt | |
| 3 # | |
| 4 # Charge parameters for the QEq and QTPIE methods | |
| 5 # Used by QEqCharges and QTPIECharges, which are daughters of OBChargeModel | |
| 6 # | |
| 7 # Parameters: | |
| 8 # | |
| 9 # Elt: Element symbol | |
| 10 # Eneg: Atomic electronegativity (Volts) | |
| 11 # Hard: Atomic (chemical) hardness (Volts/e) | |
| 12 # Radius: screening radius (Angstrom) | |
| 13 # Elt Eneg Hard Radius | |
| 14 H 4.528 13.8904 0.8271 | |
| 15 He 9.66 29.8400 1.7640 | |
| 16 Li 3.006 4.7720 2.4076 | |
| 17 Be 4.877 8.8860 1.2930 | |
| 18 B 5.11 9.5000 1.2094 | |
| 19 C 5.343 10.1260 1.1346 | |
| 20 N 6.899 11.7600 0.9770 | |
| 21 O 8.741 13.3640 0.8597 | |
| 22 F 10.874 14.9480 0.7686 | |
| 23 Ne 11.04 21.1000 1.4394 | |
| 24 Na 2.843 4.5920 2.5020 | |
| 25 Mg 3.951 7.3860 1.5555 | |
| 26 Al 4.06 7.1800 1.6002 | |
| 27 Si 4.168 6.9740 1.6474 | |
| 28 P 5.463 8.0000 1.4362 | |
| 29 S 6.928 8.9720 1.2806 | |
| 30 Cl 8.564 9.8920 1.1615 | |
| 31 Ar 9.465 12.7100 1.2259 | |
| 32 K 2.421 3.8400 2.9920 | |
| 33 Ca 3.231 5.7600 1.9947 | |
| 34 Sc 3.395 6.1600 1.8651 | |
| 35 Ti 3.47 6.7600 1.6996 | |
| 36 V 3.65 6.8200 1.6846 | |
| 37 Cr 3.415 7.7300 1.4863 | |
| 38 Mn 3.325 8.2100 1.3994 | |
| 39 Fe 3.76 8.2800 1.3876 | |
| 40 Co 4.105 8.3500 1.3760 | |
| 41 Ni 4.465 8.4100 1.3661 | |
| 42 Cu 4.2 8.4400 1.3613 | |
| 43 Zn 5.106 8.5700 1.3406 | |
| 44 Ga 3.641 6.3200 1.8179 | |
| 45 Ge 4.051 6.8760 1.6709 | |
| 46 As 5.188 7.6180 1.5082 | |
| 47 Se 6.428 8.2620 1.3906 | |
| 48 Br 7.79 8.8500 1.2982 | |
| 49 Kr 8.505 11.4300 1.0268 | |
| 50 Rb 2.331 3.6920 3.1119 | |
| 51 Sr 3.024 4.8800 2.3544 | |
| 52 Y 3.83 5.6200 2.0444 | |
| 53 Zr 3.4 7.1000 1.6182 | |
| 54 Nb 3.55 6.7600 1.6996 | |
| 55 Mo 3.465 7.5100 1.5299 | |
| 56 Tc 3.29 7.9800 1.4398 | |
| 57 Ru 3.575 8.0300 1.4308 | |
| 58 Rh 3.975 8.0100 1.4344 | |
| 59 Pd 4.32 8.0000 1.4362 | |
| 60 Ag 4.436 6.2680 1.8330 | |
| 61 Cd 5.034 7.9140 1.4518 | |
| 62 In 3.506 5.7920 1.9836 | |
| 63 Sn 3.987 6.2480 1.8389 | |
| 64 Sb 4.899 6.6840 1.7189 | |
| 65 Te 5.816 7.0520 1.6292 | |
| 66 I 6.822 7.5240 1.5270 | |
| 67 Xe 7.595 9.9500 1.1547 | |
| 68 Cs 2.183 3.4220 3.3575 | |
| 69 Ba 2.814 4.7920 2.3976 | |
| 70 La 2.8355 5.4830 2.0954 | |
| 71 Ce 2.774 5.3840 2.1340 | |
| 72 Pr 2.858 5.1280 2.2405 | |
| 73 Nd 2.8685 5.2410 2.1922 | |
| 74 Pm 2.881 5.3460 2.1491 | |
| 75 Sm 2.9115 5.4390 2.1124 | |
| 76 Eu 2.8785 5.5750 2.0609 | |
| 77 Gd 3.1665 5.9490 1.9313 | |
| 78 Tb 3.018 5.6680 2.0270 | |
| 79 Dy 3.0555 5.7430 2.0006 | |
| 80 Ho 3.127 5.7820 1.9871 | |
| 81 Er 3.1865 5.8290 1.9711 | |
| 82 Tm 3.2514 5.8658 1.9587 | |
| 83 Yb 3.2889 5.9300 1.9375 | |
| 84 Lu 2.9629 4.9258 2.3325 | |
| 85 Hf 3.7 6.8000 1.6896 | |
| 86 Ta 5.1 5.7000 2.0157 | |
| 87 W 4.63 6.6200 1.7355 | |
| 88 Re 3.96 7.8400 1.4655 | |
| 89 Os 5.14 7.2600 1.5825 | |
| 90 Ir 5 8.0000 1.4362 | |
| 91 Pt 4.79 8.8600 1.2968 | |
| 92 Au 4.894 5.1720 2.2214 | |
| 93 Hg 6.27 8.3200 1.3809 | |
| 94 Tl 3.2 5.8000 1.9809 | |
| 95 Pb3 3.9 7.0600 1.6274 | |
| 96 Bi 4.69 7.4800 1.5360 | |
| 97 Po 4.21 8.4200 1.3645 | |
| 98 At 4.75 9.5000 1.2094 | |
| 99 Rn 5.37 10.7400 1.0698 | |
| 100 Fr 2 4.0000 2.8723 | |
| 101 Ra 2.843 4.8680 2.3602 | |
| 102 Ac 2.835 5.6700 2.0263 | |
| 103 Th 3.175 5.8100 1.9775 | |
| 104 Pa 2.985 5.8100 1.9775 | |
| 105 U 3.341 5.7060 2.0135 | |
| 106 Np 3.549 5.4340 2.1143 | |
| 107 Pu 3.243 5.6380 2.0378 | |
| 108 Am 2.9895 6.0070 1.9126 | |
| 109 Cm 2.8315 6.3790 1.8011 | |
| 110 Bk 3.1935 6.0710 1.8925 | |
| 111 Cf 3.197 6.2020 1.8525 | |
| 112 Es 3.333 6.1780 1.8597 | |
| 113 Fm 3.4 6.2000 1.8531 | |
| 114 Md 3.47 6.2200 1.8471 | |
| 115 No 3.475 6.3500 1.8093 | |
| 116 Lr 3.5 6.4000 1.7952 |