DEFAULT RADIUS 1.7 BASIS SET 1 6-31G* BASIS SET 2 CEP-31G BASIS SET 3 SDD # Atomic_Num Elem vdW MK Applied Basis_Set Element PARM 1 H 1.20 1.14 0 1 hydrogen PARM 2 He 1.40 1.33 1 1 helium PARM 3 Li 1.82 1.73 1 1 lithium PARM 4 Be 0.00 0.00 1 1 beryllium PARM 5 B 0.00 0.00 1 1 boron PARM 6 C 1.70 1.61 0 1 carbon PARM 7 N 1.55 1.47 0 1 nitrogen PARM 8 O 1.52 1.44 0 1 oxygen PARM 9 F 1.47 1.40 0 1 fluorine PARM 10 Ne 1.54 1.46 1 1 neon PARM 11 Na 2.27 2.16 1 1 sodium PARM 12 Mg 1.73 1.64 1 1 magnesium PARM 13 Al 0.00 0.00 1 1 aluminium PARM 14 Si 2.10 1.99 1 1 silicon PARM 15 P 1.80 1.71 0 1 phosphorus PARM 16 S 1.80 1.71 0 1 sulfur PARM 17 Cl 1.75 1.66 0 1 chlorine PARM 18 Ar 1.88 1.79 1 1 argon PARM 19 K 2.75 2.61 1 1 potassium PARM 20 Ca 0.00 0.00 1 1 calcium PARM 21 Sc 0.00 0.00 1 1 scandium PARM 22 Ti 0.00 0.00 1 1 titanium PARM 23 V 0.00 0.00 1 1 vanadium PARM 24 Cr 0.00 0.00 1 1 chromium PARM 25 Mn 0.00 0.00 1 1 manganese PARM 26 Fe 0.00 0.00 1 1 iron PARM 27 Co 0.00 0.00 1 1 cobalt PARM 28 Ni 1.63 1.55 1 1 nickel PARM 29 Cu 1.40 1.33 1 1 copper PARM 30 Zn 1.39 1.32 0 1 zinc PARM 31 Ga 1.87 1.78 1 1 gallium PARM 32 Ge 0.00 0.00 1 1 germanium PARM 33 As 1.85 1.76 1 1 arsenic PARM 34 Se 1.90 1.80 1 1 selenium PARM 35 Br 1.85 1.76 0 1 bromine PARM 36 Kr 2.02 1.92 1 1 krypton PARM 37 Rb 0.00 0.00 1 2 rubidium PARM 38 Sr 0.00 0.00 1 2 strontium PARM 39 Y 0.00 0.00 1 2 yttrium PARM 40 Zr 0.00 0.00 1 2 zirconium PARM 41 Nb 0.00 0.00 1 2 niobium PARM 42 Mo 0.00 0.00 1 2 molybdenum PARM 43 Tc 0.00 0.00 1 2 technetium PARM 44 Ru 0.00 0.00 1 2 ruthenium PARM 45 Rh 0.00 0.00 1 2 rhodium PARM 46 Pd 1.63 1.55 1 2 palladium PARM 47 Ag 1.72 1.63 1 2 silver PARM 48 Cd 1.58 1.50 1 2 cadmium PARM 49 In 1.93 1.83 1 2 indium PARM 50 Sn 2.17 2.06 1 2 tin PARM 51 Sb 0.00 0.00 1 2 antimony PARM 52 Te 2.06 1.96 1 2 tellurium PARM 53 I 1.98 1.99 1 2 iodine changed MK radius from 1.88 to 1.99 PARM 54 Xe 2.16 2.05 1 2 xenon PARM 55 Cs 0.00 0.00 1 2 caesium PARM 56 Ba 0.00 0.00 1 2 barium PARM 57 La 0.00 0.00 1 2 lanthanum PARM 58 Ce 0.00 0.00 1 2 cerium PARM 59 Pr 0.00 0.00 1 2 praseodymium PARM 60 Nd 0.00 0.00 1 2 neodymium PARM 61 Pm 0.00 0.00 1 2 promethium PARM 62 Sm 0.00 0.00 1 2 samarium PARM 63 Eu 0.00 0.00 1 2 europium PARM 64 Gd 0.00 0.00 1 2 gadolinium PARM 65 Tb 0.00 0.00 1 2 terbium PARM 66 Dy 0.00 0.00 1 2 dysprosium PARM 67 Ho 0.00 0.00 1 2 holmium PARM 68 Er 0.00 0.00 1 2 erbium PARM 69 Tm 0.00 0.00 1 2 thulium PARM 70 Yb 0.00 0.00 1 2 ytterbium PARM 71 Lu 0.00 0.00 1 2 lutetium PARM 72 Hf 0.00 0.00 1 2 hafnium PARM 73 Ta 0.00 0.00 1 2 tantalum PARM 74 W 0.00 0.00 1 2 tungsten PARM 75 Re 0.00 0.00 1 2 rhenium PARM 76 Os 0.00 0.00 1 2 osmium PARM 77 Ir 0.00 0.00 1 2 iridium PARM 78 Pt 1.75 1.66 1 2 platinum PARM 79 Au 1.66 1.58 1 2 gold PARM 80 Hg 1.55 1.47 1 2 mercury PARM 81 Tl 1.96 1.86 1 2 thallium PARM 82 Pb 2.02 1.92 1 2 lead PARM 83 Bi 0.00 0.00 1 2 bismuth PARM 84 Po 0.00 0.00 1 2 polonium PARM 85 At 0.00 0.00 1 2 astatine PARM 86 Rn 0.00 0.00 1 2 radon PARM 87 Fr 0.00 0.00 1 3 francium PARM 88 Ra 0.00 0.00 1 3 radium PARM 89 Ac 0.00 0.00 1 3 actinium PARM 90 Th 0.00 0.00 1 3 thorium PARM 91 Pa 0.00 0.00 1 3 protactinium PARM 92 U 1.86 1.77 1 3 uranium PARM 93 Np 0.00 0.00 1 3 neptunium PARM 94 Pu 0.00 0.00 1 3 plutonium PARM 95 Am 0.00 0.00 1 3 americium PARM 96 Cm 0.00 0.00 1 3 curium PARM 97 Bk 0.00 0.00 1 3 berkelium PARM 98 Cf 0.00 0.00 1 3 californium PARM 99 Es 0.00 0.00 1 3 einsteinium PARM 100 Fm 0.00 0.00 1 3 fermium PARM 101 Md 0.00 0.00 1 3 mendelevium PARM 102 No 0.00 0.00 1 3 nobelium PARM 103 Lr 0.00 0.00 1 3 lawrencium PARM 104 Rf 0.00 0.00 1 3 rutherfordium PARM 105 Db 0.00 0.00 1 3 dubnium PARM 106 Sg 0.00 0.00 1 3 seaborgium PARM 107 Bh 0.00 0.00 1 3 bohrium PARM 108 Hs 0.00 0.00 1 3 hassium PARM 109 Mt 0.00 0.00 1 3 meitnerium PARM 110 Ds 0.00 0.00 1 3 darmstadtium PARM 111 Rg 0.00 0.00 1 3 roentgenium PARM 112 Uub 0.00 0.00 1 3 ununbium PARM 113 Uut 0.00 0.00 1 3 ununtrium PARM 114 Uuq 0.00 0.00 1 3 ununquadium PARM 115 Uup 0.00 0.00 1 3 ununpentium PARM 116 Uuh 0.00 0.00 1 3 ununhexium