These basis sets are the basis sets used in the article "Diatomic molecules between very heavy elements of group 13 and 17 --- a study of relativistic effects on bonding." This article has been submitted to the Journal of Chemical Physics for publication K. F. 09.05.01 Table A1. Tl and At relativistic (24,22,16:8,10:10) basis set exponents Tl s Tl p At s At p 0.50980196E+8 0.18626563E+8 0.53236089E+8 0.21590113E+8 0.11526468E+8 0.34449716E+7 0.12546252E+8 0.41697383E+7 0.32165818E+7 0.80064303E+6 0.36402904E+7 0.99384438E+6 0.98479678E+6 0.21599152E+6 0.11501312E+7 0.27082120E+6 0.32609829E+6 0.65027984E+5 0.39061702E+6 0.81895115E+5 0.11487485E+6 0.21519260E+5 0.14027929E+6 0.27087418E+5 0.42723850E+5 0.77941779E+4 0.52929887E+5 0.97489038E+4 0.16646467E+5 0.30716012E+4 0.20834228E+5 0.38031319E+4 0.67601388E+4 0.13022029E+4 0.85188615E+4 0.15945288E+4 0.28508239E+4 0.58502297E+3 0.36083040E+4 0.70942891E+3 0.12440741E+4 0.27476172E+3 0.15795590E+4 0.33065752E+3 0.55842439E+3 0.13330313E+3 0.71270147E+3 0.15961406E+3 0.25651266E+3 0.64772615E+2 0.32713674E+3 0.77617945E+2 0.12296484E+3 0.32734087E+2 0.15719112E+3 0.39242667E+2 0.60835292E+2 0.16411963E+2 0.77951244E+2 0.19738941E+2 0.30792722E+2 0.80654157E+1 0.39578886E+2 0.97890205E+1 0.15312509E+2 0.38822898E+1 0.19967277E+2 0.47887166E+1 0.75163255E+1 0.17658499E+1 0.99649058E+1 0.22387729E+1 0.36220598E+1 0.73334040E+0 0.49327176E+1 0.10022895E+1 0.16071065E+1 0.17721064E+0 0.22790787E+1 0.30230714E+0 0.66313461E+0 0.51318588E-1 0.10116371E+1 0.98986482E-1 0.24323481E+0 0.20000000E-1 0.40033783E+0 0.40000000E-1 0.81977383E-1 0.14605836E+0 0.40000000E-1 0.50000000E-1 #################################################################### Table A2. [113] and [117] relativistic (26,24,18:8,12:10) basis set exponents [113] s [113] p [117] s [117] p 0.52121333E+8 0.41552392E+8 0.51744906E+8 0.43486946E+8 0.13751628E+8 0.11152687E+8 0.13730640E+8 0.12027102E+8 0.45940572E+7 0.32905700E+7 0.46433049E+7 0.36240941E+7 0.16725063E+7 0.10427334E+7 0.17252940E+7 0.11673405E+7 0.65154280E+6 0.34919548E+6 0.69369727E+6 0.39581791E+6 0.26250371E+6 0.12251278E+6 0.28975315E+6 0.14011499E+6 0.10840174E+6 0.44851079E+5 0.12379942E+6 0.51575356E+5 0.45284112E+5 0.17129735E+5 0.53016519E+5 0.19732822E+5 0.19121947E+5 0.68443920E+4 0.22745996E+5 0.78690622E+4 0.81948235E+4 0.28701542E+4 0.98421751E+4 0.32835431E+4 0.35838491E+4 0.12623176E+4 0.43294341E+4 0.14348749E+4 0.16116984E+4 0.58011022E+3 0.19528706E+4 0.65502834E+3 0.73615231E+3 0.27624632E+3 0.89239179E+3 0.31015507E+3 0.35246421E+3 0.13493316E+3 0.42770264E+3 0.15075387E+3 0.17540470E+3 0.67682939E+2 0.21309327E+3 0.75418230E+2 0.89924547E+2 0.34324036E+2 0.10946724E+3 0.38191759E+2 0.46385317E+2 0.17616409E+2 0.56937317E+2 0.19597817E+2 0.24157963E+2 0.88399339E+1 0.29810281E+2 0.98629719E+1 0.12623014E+2 0.42895947E+1 0.15810267E+2 0.48184387E+1 0.64377474E+1 0.19660771E+1 0.81465476E+1 0.22405534E+1 0.31756362E+1 0.81379421E+0 0.41018288E+1 0.96726878E+0 0.13956510E+1 0.23008324E+0 0.18870420E+1 0.30237630E+0 0.57862464E+0 0.63073825E-1 0.84222290E+0 0.91330184E-1 0.20886555E+0 0.25000000E-1 0.33141840E+0 0.40000000E-1 0.77765045E-1 0.12487859E+0 0.35000000E-1 0.60000000E-1 #################################################################### Table A3. Tl and At non-relativistic (22,19,13:9,8:8) basis set exponents Tl s Tl p At s At p 0.44866069E+8 0.30800000E+7 0.44987950E+8 0.33917080E+7 0.67168729E+7 0.44500000E+6 0.67366670E+7 0.49000000E+6 0.15297598E+7 0.67089131E+5 0.15330725E+7 0.67085873E+5 0.43354039E+6 0.15891451E+5 0.43421039E+6 0.15890819E+5 0.14144937E+6 0.51553943E+4 0.14160638E+6 0.51552244E+4 0.50990841E+5 0.19638176E+4 0.51031790E+5 0.19637630E+4 0.19757098E+5 0.82538117E+3 0.19768847E+5 0.82536101E+3 0.80415093E+4 0.36938385E+3 0.80451922E+4 0.36937537E+3 0.33826471E+4 0.17285498E+3 0.33839171E+4 0.17285104E+3 0.14664946E+4 0.83350095E+2 0.14669726E+4 0.83348087E+2 0.65548032E+3 0.40242273E+2 0.65567346E+3 0.40241458E+2 0.29324499E+3 0.19623221E+2 0.29333975E+3 0.19622852E+2 0.13911004E+3 0.95007540E+1 0.13913895E+3 0.95005800E+1 0.67808539E+2 0.45153240E+1 0.67816375E+2 0.45152560E+1 0.33794148E+2 0.19034700E+1 0.33796166E+2 0.19034500E+1 0.16738579E+2 0.83478200E+0 0.16738558E+2 0.83478000E+0 0.81591970E+1 0.33062800E+0 0.81590390E+1 0.33064100E+0 0.39362940E+1 0.11356500E+0 0.39354780E+1 0.11356900E+0 0.17271490E+1 0.39247000E-1 0.17270860E+1 0.39248000E-1 0.71829700E+0 0.71833800E+0 0.26786500E+0 0.26788100E+0 0.76573000E-1 0.76574000E-1 #################################################################### Table A4. [113] and [117] non-relativistic (27,24,16:11,11:10) basis set exponents. [113] s [113] p [117] s [117] p 0.80530739E+9 0.98609072E+8 0.98000000E+9 0.12000000E+9 0.11606680E+9 0.20543556E+8 0.65473886E+8 0.25000000E+8 0.26049228E+8 0.41087112E+7 0.31700000E+8 0.50000000E+7 0.17379575E+8 0.98609069E+6 0.98050623E+7 0.12000000E+7 0.39550862E+7 0.22998344E+6 0.22313737E+7 0.26430996E+6 0.11202197E+7 0.54448118E+5 0.63197245E+6 0.62571599E+5 0.36535999E+6 0.17670181E+5 0.20609045E+6 0.20307134E+5 0.13170318E+6 0.67409733E+4 0.74275753E+5 0.77481328E+4 0.51061976E+5 0.28399064E+4 0.28812220E+5 0.32652751E+4 0.20823251E+5 0.12783530E+4 0.11808502E+5 0.14707805E+4 0.87914788E+4 0.60396155E+3 0.50614303E+4 0.69558802E+3 0.38298292E+4 0.29637959E+3 0.22554753E+4 0.34196584E+3 0.17227119E+4 0.14756592E+3 0.10308475E+4 0.17145665E+3 0.78511969E+3 0.76597163E+2 0.48944692E+3 0.89271250E+2 0.37536927E+3 0.39942724E+2 0.24143788E+3 0.46743257E+2 0.18560384E+3 0.20940287E+2 0.12322331E+3 0.24677542E+2 0.94719125E+2 0.10899907E+2 0.64266040E+2 0.13026246E+2 0.49066187E+2 0.55657880E+1 0.33428808E+2 0.67807540E+1 0.25583250E+2 0.27509060E+1 0.17775217E+2 0.34383270E+1 0.13517150E+2 0.12124790E+1 0.90678030E+1 0.15797770E+1 0.68199890E+1 0.51794200E+0 0.45975250E+1 0.73531700E+0 0.33827850E+1 0.12615600E+0 0.21533240E+1 0.22888000E+0 0.14719560E+1 0.41723000E-1 0.99548200E+0 0.80915000E-1 0.63432900E+0 0.15000000E-1 0.40482200E+0 0.40000000E-1 0.24244800E+0 0.19349500E+0 0.67616000E-1 0.80187000E-1 0.15000000E-1 0.30000000E-1