* top_ions_won.str: general model for mono-, di-, and trivalent cations * !This is a comprehensive set of ions developed using stochastic boundary !conditions. It is strongly recommended that ion parameters in !toppar_water_ions.str be used if available, as they are more highly !optimized. Accordingly, those ions have been commented in this !file. ! !reference !Won, Y., "Force Field for Monovalent, Divalent, and Trivalent Cations !Developed under the Solvent Boundary Potential," Journal of Physical !Chemistry A., 116: 11763-11767, 2012. !test "append" to determine if previous toppar files have been read and !add append to "read rtf card" if true set nat ?NATC set app !We're exploiting what is arguably a bug in the parser. On the left hand side, !the quotes have priority, so NAT is correctly substituted. On the right hand !side, the ? has priority and NATC" (sic) is not a valid substitution... if "@NAT" ne "?NATC" if @nat ne 0 set app append read rtf card @app * Topology for water and ions * 37 1 AUTOGENERATE ANGLE DIHE ! J. Phys. Chem. B Supporting Information, October 12, 2012 !MASS -1 Li1p 6.94000 Li ! Lithium !MASS -1 Na1p 22.99000 Na ! Sodium !MASS -1 K1p 39.09000 K ! Potassium !MASS -1 Rb1p 85.46000 Rb ! Rubidium !MASS -1 Cs1p 132.91000 Cs ! Cesium MASS -1 Cu1p 63.54600 Cu ! Copper MASS -1 Ag1p 107.87000 Ag ! Silver MASS -1 Au1p 196.97000 Au ! Gold MASS -1 Ti1p 47.86700 Ti ! Titanium MASS -1 Be2p 9.01220 Be ! Beryllium !MASS -1 Mg2p 24.30000 Mg ! Magnesium !MASS -1 Ca2p 40.07000 Ca ! Calcium MASS -1 Sr2p 87.62000 Sr ! Strontium !MASS -1 Ba2p 137.33000 Ba ! Barium MASS -1 Ra2p 226.03000 Ra ! Radium MASS -1 V2p 50.94200 V ! Vanadium MASS -1 Cr2p 51.99600 Cr ! Chromium MASS -1 Mn2p 54.93800 Mn ! Manganese MASS -1 Fe2p 55.84500 Fe ! Iron MASS -1 Co2p 58.93300 Co ! Cobalt MASS -1 Ni2p 58.69300 Ni ! Nickel MASS -1 Cu2p 63.54600 Cu ! Copper !MASS -1 Zn2p 65.38000 Zn ! Zinc MASS -1 Pd2p 106.42000 Pd ! Palladium MASS -1 Ag2p 107.87000 Ag ! Silver !MASS -1 Cd2p 112.41000 Cd ! Cadmium MASS -1 Sn2p 118.71000 Sn ! Tin MASS -1 Pt2p 195.08000 Pt ! Platinum MASS -1 Hg2p 200.59000 Hg ! Mercury MASS -1 Pb2p 207.20000 Pb ! Lead MASS -1 Sm2p 150.36000 Sm ! Samarium MASS -1 Eu2p 151.96000 Eu ! Europium MASS -1 Yb2p 173.04500 Yb ! Ytterbium MASS -1 Al3p 26.98200 Al ! Aluminum MASS -1 Sc3p 44.95600 Sc ! Scandium MASS -1 Y3p 88.90600 Y ! Yttrium MASS -1 La3p 138.91000 La ! Lanthanum MASS -1 Ce3p 140.12000 Ce ! Cerium MASS -1 Pr3p 140.91000 Pr ! Praseodynium MASS -1 Nd3p 144.24000 Nd ! Neodynium MASS -1 Pm3p 144.91000 Pm ! Promethium MASS -1 Sm3p 150.36000 Sm ! Samarium MASS -1 Eu3p 151.96000 Eu ! Europium MASS -1 Gd3p 157.25000 Gd ! Gadolinium MASS -1 Tb3p 158.93000 Tb ! Terbium MASS -1 Dy3p 162.50000 Dy ! Dysprosium MASS -1 Ho3p 164.93000 Ho ! Holmium MASS -1 Er3p 167.28000 Er ! Erbium MASS -1 Tu3p 168.93000 Tm ! Thulium MASS -1 Yb3p 173.04500 Yb ! Ytterbium MASS -1 Lu3p 174.97000 Lu ! Lutetium MASS -1 U3p 238.03000 U ! Uranium MASS -1 Pu3p 244.06000 Pu ! Plutonium MASS -1 Ti3p 47.86700 Ti ! Titanium MASS -1 V3p 50.94200 V ! Vanadium MASS -1 Cr3p 51.99600 Cr ! Chromium MASS -1 Mn3p 54.93800 Mn ! Manganese MASS -1 Fe3p 55.84500 Fe ! Iron MASS -1 Co3p 58.93300 Co ! Cobalt MASS -1 Ga3p 69.72300 Ga ! Gallium MASS -1 Rh3p 102.91000 Rh ! Rhodium MASS -1 In3p 114.82000 In ! Indium MASS -1 Au3p 196.97000 Au ! Gold MASS -1 Tl3p 204.38000 Tl ! Thallium MASS -1 Bi3p 208.98000 Bi ! Bismuth default first none last none !RESI Li1p 1.00 ! Lithium +1 ion !GROUP !ATOM Li1p Li1p 1.00 !PATCH FIRST NONE LAST NONE !RESI Na1p 1.00 ! Sodium +1 ion !GROUP !ATOM Na1p Na1p 1.00 !PATCH FIRST NONE LAST NONE !RESI K1p 1.00 ! Potassium +1 ion !GROUP !ATOM K1p K1p 1.00 !PATCH FIRST NONE LAST NONE !RESI Rb1p 1.00 ! Rubidium +1 ion !GROUP !ATOM Rb1p Rb1p 1.00 !PATCH FIRST NONE LAST NONE !RESI Cs1p 1.00 ! Cesium +1 ion !GROUP !ATOM Cs1p Cs1p 1.00 !PATCH FIRST NONE LAST NONE RESI Cu1p 1.00 ! Copper +1 ion GROUP ATOM Cu1p Cu1p 1.00 PATCH FIRST NONE LAST NONE RESI Ag1p 1.00 ! Silver +1 ion GROUP ATOM Ag1p Ag1p 1.00 PATCH FIRST NONE LAST NONE RESI Au1p 1.00 ! Gold +1 ion GROUP ATOM Au1p Au1p 1.00 PATCH FIRST NONE LAST NONE RESI Ti1p 1.00 ! Titanium +1 ion GROUP ATOM Ti1p Ti1p 1.00 PATCH FIRST NONE LAST NONE RESI Be2P 2.00 ! Beryllium +2 ion GROUP ATOM Be2p Be2p 2.00 PATCH FIRST NONE LAST NONE !RESI Mg2P 2.00 ! Magnesium +2 ion !GROUP !ATOM Mg2p Mg2p 2.00 !PATCH FIRST NONE LAST NONE !RESI Ca2p 2.00 ! Calcium +2 ion !GROUP !ATOM Ca2p Ca2p 2.00 !PATCH FIRST NONE LAST NONE RESI Sr2p 2.00 ! Strontium +2 ion GROUP ATOM Sr2p Sr2p 2.00 PATCH FIRST NONE LAST NONE !RESI Ba2p 2.00 ! Barium +2 ion !GROUP !ATOM Ba2p Ba2p 2.00 !PATCH FIRST NONE LAST NONE RESI Ra2p 2.00 ! Radium +2 ion GROUP ATOM Ra2p Ra2p 2.00 PATCH FIRST NONE LAST NONE RESI V2p 2.00 ! Vanadium +2 ion GROUP ATOM V2p V2p 2.00 PATCH FIRST NONE LAST NONE RESI Cr2p 2.00 ! Chromium +2 ion GROUP ATOM Cr2p Cr2p 2.00 PATCH FIRST NONE LAST NONE RESI Mn2p 2.00 ! Manganese +2 ion GROUP ATOM Mn2p Mn2p 2.00 PATCH FIRST NONE LAST NONE RESI Fe2p 2.00 ! Iron +2 ion GROUP ATOM Fe2p Fe2p 2.00 PATCH FIRST NONE LAST NONE RESI Co2p 2.00 ! Cobalt +2 ion GROUP ATOM Co2p Co2p 2.00 PATCH FIRST NONE LAST NONE RESI Ni2p 2.00 ! Nickel +2 ion GROUP ATOM Ni2p Ni2p 2.00 PATCH FIRST NONE LAST NONE RESI Cu2p 2.00 ! Copper +2 ion GROUP ATOM Cu2p Cu2p 2.00 PATCH FIRST NONE LAST NONE !RESI Zn2p 2.00 ! Zinc +2 ion !GROUP !ATOM Zn2p Zn2p 2.00 !PATCH FIRST NONE LAST NONE RESI Pd2p 2.00 ! Palladium +2 ion GROUP ATOM Pd2p Pd2p 2.00 PATCH FIRST NONE LAST NONE RESI Ag2p 2.00 ! Silver +2 ion GROUP ATOM Ag2p Ag2p 2.00 PATCH FIRST NONE LAST NONE !RESI Cd2p 2.00 ! Cadmium +2 ion !GROUP !ATOM Cd2p Cd2p 2.00 !PATCH FIRST NONE LAST NONE RESI Sn2p 2.00 ! Tin +2 ion GROUP ATOM Sn2p Sn2p 2.00 PATCH FIRST NONE LAST NONE RESI Pt2p 2.00 ! Platinum +2 ion GROUP ATOM Pt2p Pt2p 2.00 PATCH FIRST NONE LAST NONE RESI Hg2p 2.00 ! Mercury +2 ion GROUP ATOM Hg2p Hg2p 2.00 PATCH FIRST NONE LAST NONE RESI Pb2p 2.00 ! Lead +2 ion GROUP ATOM Pb2p Pb2p 2.00 PATCH FIRST NONE LAST NONE RESI Sm2p 2.00 ! Samarium +2 ion GROUP ATOM Sm2p Sm2p 2.00 PATCH FIRST NONE LAST NONE RESI Eu2p 2.00 ! Europium +2 ion GROUP ATOM Eu2p Eu2p 2.00 PATCH FIRST NONE LAST NONE RESI Yb2p 2.00 ! Ytterbium +2 ion GROUP ATOM Yb2p Yb2p 2.00 PATCH FIRST NONE LAST NONE RESI Al3p 3.00 ! Aluminum +3 ion GROUP ATOM Al3p Al3p 3.00 PATCH FIRST NONE LAST NONE RESI Sc3p 3.00 ! Scandium +3 ion GROUP ATOM Sc3p Sc3p 3.00 PATCH FIRST NONE LAST NONE RESI Y3p 3.00 ! Yttrium +3 ion GROUP ATOM Y3p Y3p 3.00 PATCH FIRST NONE LAST NONE RESI La3p 3.00 ! Lanthanum +3 ion GROUP ATOM La3p La3p 3.00 PATCH FIRST NONE LAST NONE RESI Ce3p 3.00 ! Cerium +3 ion GROUP ATOM Ce3p Ce3p 3.00 PATCH FIRST NONE LAST NONE RESI Pr3p 3.00 ! Praseodynium +3 ion GROUP ATOM Pr3p Pr3p 3.00 PATCH FIRST NONE LAST NONE RESI Nd3p 3.00 ! Neodynium +3 ion GROUP ATOM Nd3p Nd3p 3.00 PATCH FIRST NONE LAST NONE RESI Pm3p 3.00 ! Promethium +3 ion GROUP ATOM Pm3p Pm3p 3.00 PATCH FIRST NONE LAST NONE RESI Sm3p 3.00 ! Samarium +3 ion GROUP ATOM Sm3p Sm3p 3.00 PATCH FIRST NONE LAST NONE RESI Eu3p 3.00 ! Europium +3 ion GROUP ATOM Eu3p Eu3p 3.00 PATCH FIRST NONE LAST NONE RESI Gd3p 3.00 ! Gadolinium +3 ion GROUP ATOM Gd3p Gd3p 3.00 PATCH FIRST NONE LAST NONE RESI Tb3p 3.00 ! Terbium +3 ion GROUP ATOM Tb3p Tb3p 3.00 PATCH FIRST NONE LAST NONE RESI Dy3p 3.00 ! Dysprosium +3 ion GROUP ATOM Dy3p Dy3p 3.00 PATCH FIRST NONE LAST NONE RESI Ho3p 3.00 ! Holmium +3 ion GROUP ATOM Ho3p Ho3p 3.00 PATCH FIRST NONE LAST NONE RESI Er3p 3.00 ! Erbium +3 ion GROUP ATOM Er3p Er3p 3.00 PATCH FIRST NONE LAST NONE RESI Tu3p 3.00 ! Thulium +3 ion GROUP ATOM Tu3p Tu3p 3.00 PATCH FIRST NONE LAST NONE RESI Yb3p 3.00 ! Ytterbium +3 ion GROUP ATOM Yb3p Yb3p 3.00 PATCH FIRST NONE LAST NONE RESI Lu3p 3.00 ! Lutetium +3 ion GROUP ATOM Lu3p Lu3p 3.00 PATCH FIRST NONE LAST NONE RESI U3p 3.00 ! Uranium +3 ion GROUP ATOM U3p U3p 3.00 PATCH FIRST NONE LAST NONE RESI Pu3p 3.00 ! Plutonium +3 ion GROUP ATOM Pu3p Pu3p 3.00 PATCH FIRST NONE LAST NONE RESI Ti3p 3.00 ! Titanium +3 ion GROUP ATOM Ti3p Ti3p 3.00 PATCH FIRST NONE LAST NONE RESI V3p 3.00 ! Vanadium +3 ion GROUP ATOM V3p V3p 3.00 PATCH FIRST NONE LAST NONE RESI Cr3p 3.00 ! Chromium +3 ion GROUP ATOM Cr3p Cr3p 3.00 PATCH FIRST NONE LAST NONE RESI Mn3p 3.00 ! Manganese +3 ion GROUP ATOM Mn3p Mn3p 3.00 PATCH FIRST NONE LAST NONE RESI Fe3p 3.00 ! Iron +3 ion GROUP ATOM Fe3p Fe3p 3.00 PATCH FIRST NONE LAST NONE RESI Co3p 3.00 ! Cobalt +3 ion GROUP ATOM Co3p Co3p 3.00 PATCH FIRST NONE LAST NONE RESI Ga3p 3.00 ! Gallium +3 ion GROUP ATOM Ga3p Ga3p 3.00 PATCH FIRST NONE LAST NONE RESI Rh3p 3.00 ! Rhodium +3 ion GROUP ATOM Rh3p Rh3p 3.00 PATCH FIRST NONE LAST NONE RESI In3p 3.00 ! Indium +3 ion GROUP ATOM In3p In3p 3.00 PATCH FIRST NONE LAST NONE RESI Au3p 3.00 ! Gold +3 ion GROUP ATOM Au3p Au3p 3.00 PATCH FIRST NONE LAST NONE RESI Tl3p 3.00 ! Thallium +3 ion GROUP ATOM Tl3p Tl3p 3.00 PATCH FIRST NONE LAST NONE RESI Bi3p 3.00 ! Bismuth +3 ion GROUP ATOM Bi3p Bi3p 3.00 PATCH FIRST NONE LAST NONE END read para card flex @app * par_cation.prm for mono-, di-, and trivalent cations * ATOMS !MASS -1 Li1p 6.94000 ! Lithium !MASS -1 Na1p 22.99000 ! Sodium !MASS -1 K1p 39.09000 ! Potassium !MASS -1 Rb1p 85.46000 ! Rubidium !MASS -1 Cs1p 132.91000 ! Cesium MASS -1 Cu1p 63.54600 ! Copper MASS -1 Ag1p 107.87000 ! Silver MASS -1 Au1p 196.97000 ! Gold MASS -1 Ti1p 47.86700 ! Titanium MASS -1 Be2p 9.01220 ! Beryllium !MASS -1 Mg2p 24.30500 ! Magnesium !MASS -1 Ca2p 40.07800 ! Calcium MASS -1 Sr2p 87.62000 ! Strontium !MASS -1 Ba2p 1 37.33 00 ! Barium MASS -1 Ra2p 226.03000 ! Radium MASS -1 V2p 50.94200 ! Vanadium MASS -1 Cr2p 51.99600 ! Chromium MASS -1 Mn2p 54.93800 ! Manganese MASS -1 Fe2p 55.84500 ! Iron MASS -1 Co2p 58.93300 ! Cobalt MASS -1 Ni2p 58.69300 ! Nickel MASS -1 Cu2p 63.54600 ! Copper !MASS -1 Zn2p 65.38000 ! Zinc MASS -1 Pd2p 106.42000 ! Palladium MASS -1 Ag2p 107.87000 ! Silver !MASS -1 Cd2p 1 12.41000 ! Cadmium MASS -1 Sn2p 118.71000 ! Tin MASS -1 Pt2p 195.08000 ! Platinum MASS -1 Hg2p 200.59000 ! Mercury MASS -1 Pb2p 207.20000 ! Lead MASS -1 Sm2p 150.36000 ! Samarium MASS -1 Eu2p 151.96000 ! Europium MASS -1 Yb2p 173.04500 ! Ytterbium MASS -1 Al3p 26.98200 ! Aluminum MASS -1 Sc3p 44.95600 ! Scandium MASS -1 Y3p 88.90600 ! Yttrium MASS -1 La3p 138.91000 ! Lanthanum MASS -1 Ce3p 140.12000 ! Cerium MASS -1 Pr3p 140.91000 ! Praseodynium MASS -1 Nd3p 144.24000 ! Neodynium MASS -1 Pm3p 144.91000 ! Promethium MASS -1 Sm3p 150.36000 ! Samarium MASS -1 Eu3p 151.96000 ! Europium MASS -1 Gd3p 157.25000 ! Gadolinium MASS -1 Tb3p 158.93000 ! Terbium MASS -1 Dy3p 162.50000 ! Dysprosium MASS -1 Ho3p 164.93000 ! Holmium MASS -1 Er3p 167.28000 ! Erbium MASS -1 Tu3p 168.93000 ! Thulium MASS -1 Yb3p 173.04500 ! Ytterbium MASS -1 Lu3p 174.97000 ! Lutetium MASS -1 U3p 238.03000 ! Uranium MASS -1 Pu3p 244.06000 ! Plutonium MASS -1 Ti3p 47.86700 ! Titanium MASS -1 V3p 50.94200 ! Vanadium MASS -1 Cr3p 51.99600 ! Chromium MASS -1 Mn3p 54.93800 ! Manganese MASS -1 Fe3p 55.84500 ! Iron MASS -1 Co3p 58.93300 ! Cobalt MASS -1 Ga3p 69.72300 ! Gallium MASS -1 Rh3p 102.91000 ! Rhodium MASS -1 In3p 114.82000 ! Indium MASS -1 Au3p 196.97000 ! Gold MASS -1 Tl3p 204.38000 ! Thallium MASS -1 Bi3p 208.98000 ! Bismuth !standard C36 additive truncation NONBONDED nbxmod 5 atom cdiel fshift vatom vdistance vfswitch - cutnb 14.0 ctofnb 12.0 ctonnb 10.0 eps 1.0 e14fac 1.0 wmin 1.5 !truncation scheme used in JPCA 2012 paper under stochastic !boundary conditions. !NONBONDED nbxmod 5 atom cdiel switch vatom vdistance vswitch - !cutnb 22.0 ctofnb 20.0 ctonnb 18.0 eps 1.0 e14fac 1.0 wmin 1.5 !---- Monovalent cations !Li1p 0.0 -0.1670 1.0767 ! dA = -475 kJ/mol !Na1p 0.0 -0.2007 1.6076 ! dA = -365 kJ/mol !K1p 0.0 -0.3600 1.9881 ! dA = -295 kJ/mol !Rb1p 0.0 -0.4022 2.1315 ! dA = -275 kJ/mol !Cs1p 0.0 -0.4910 2.3324 ! dA = -250 kJ/mol Cu1p 0.0 -0.1852 0.8620 ! dA = -525 kJ/mol Ag1p 0.0 -0.2870 1.2143 ! dA = -430 kJ/mol Au1p 0.0 -0.3563 0.6314 ! dA = -575 kJ/mol Ti1p 0.0 -0.4067 1.9307 ! dA = -300 kJ/mol !---- Divalent cations Be2p 0.0 -0.1016 0.04 ! dA = -2395 kJ/mol !Mg2p 0.0 -0.1485 1.1050 ! dA = -1830 kJ/mol !Ca2p 0.0 -0.2016 1.6206 ! dA = -1505 kJ/mol Sr2p 0.0 -0.2288 1.8559 ! dA = -1380 kJ/mol !Ba2p 0.0 -0.2830 2.0986 ! dA = -1250 kJ/mol Ra2p 0.0 -0.3019 2.0899 ! dA = -1250 kJ/mol V2p 0.0 -0.1609 1.1037 ! dA = -1825 kJ/mol Cr2p 0.0 -0.1667 1.0592 ! dA = -1850 kJ/mol Mn2p 0.0 -0.1685 1.2037 ! dA = -1760 kJ/mol Fe2p 0.0 -0.1595 1.0801 ! dA = -1840 kJ/mol Co2p 0.0 -0.1539 0.9276 ! dA = -1915 kJ/mol Ni2p 0.0 -0.1434 0.7803 ! dA = -1980 kJ/mol Cu2p 0.0 -0.1505 0.7251 ! dA = -2010 kJ/mol !Zn2p 0.0 -0.1539 0.8144 ! dA = -1955 kJ/mol Pd2p 0.0 -0.1742 0.9271 ! dA = -1910 kJ/mol Ag2p 0.0 -0.1853 1.0490 ! dA = -1850 kJ/mol !Cd2p 0.0 -0.1926 1.1962 ! dA = -1755 kJ/mol Sn2p 0.0 -0.1879 1.6580 ! dA = -1490 kJ/mol Pt2p 0.0 -0.1631 0.7971 ! dA = -1960 kJ/mol Hg2p 0.0 -0.2054 1.1818 ! dA = -1760 kJ/mol Pb2p 0.0 -0.2394 1.7580 ! dA = -1425 kJ/mol Sm2p 0.0 -0.2448 1.8565 ! dA = -1375 kJ/mol Eu2p 0.0 -0.2368 1.8404 ! dA = -1385 kJ/mol Yb2p 0.0 -0.2054 1.6090 ! dA = -1510 kJ/mol !---- Trivalent cations Al3p 0.0 -0.1066 0.2210 ! dA = -4525 kJ/mol Sc3p 0.0 -0.1410 1.0969 ! dA = -3795 kJ/mol Y3p 0.0 -0.1656 1.4134 ! dA = -3450 kJ/mol La3p 0.0 -0.1896 1.7727 ! dA = -3145 kJ/mol Ce3p 0.0 -0.1841 1.7115 ! dA = -3200 kJ/mol Pr3p 0.0 -0.1823 1.6591 ! dA = -3245 kJ/mol Nd3p 0.0 -0.1792 1.6199 ! dA = -3280 kJ/mol Pm3p 0.0 -0.1775 1.6572 ! dA = -3250 kJ/mol Sm3p 0.0 -0.1757 1.5667 ! dA = -3325 kJ/mol Eu3p 0.0 -0.1740 1.5230 ! dA = -3360 kJ/mol Gd3p 0.0 -0.1723 1.5050 ! dA = -3375 kJ/mol Tb3p 0.0 -0.1693 1.4750 ! dA = -3400 kJ/mol Dy3p 0.0 -0.1673 1.4444 ! dA = -3425 kJ/mol Ho3p 0.0 -0.1656 1.3907 ! dA = -3470 kJ/mol Er3p 0.0 -0.1636 1.3673 ! dA = -3495 kJ/mol Tu3p 0.0 -0.1620 1.3486 ! dA = -3515 kJ/mol Yb3p 0.0 -0.1604 1.2952 ! dA = -3570 kJ/mol Lu3p 0.0 -0.1588 1.3512 ! dA = -3515 kJ/mol U3p 0.0 -0.1896 1.7012 ! dA = -3205 kJ/mol Pu3p 0.0 -0.1841 1.6697 ! dA = -3235 kJ/mol Ti3p 0.0 -0.1285 0.8289 ! dA = -4015 kJ/mol V3p 0.0 -0.1236 0.6142 ! dA = -4220 kJ/mol Cr3p 0.0 -0.1206 0.8431 ! dA = -4010 kJ/mol Mn3p 0.0 -0.1252 0.3844 ! dA = -4410 kJ/mol Fe3p 0.0 -0.1252 0.5663 ! dA = -4265 kJ/mol Co3p 0.0 -0.1191 0.2581 ! dA = -4495 kJ/mol Ga3p 0.0 -0.1206 0.2269 ! dA = -4515 kJ/mol Rh3p 0.0 -0.1285 0.4613 ! dA = -4350 kJ/mol In3p 0.0 -0.1473 0.8663 ! dA = -3980 kJ/mol Au3p 0.0 -0.1330 0.3654 ! dA = -4420 kJ/mol Tl3p 0.0 -0.1629 0.8693 ! dA = -3970 kJ/mol Bi3p 0.0 -0.1850 1.3682 ! dA = -3480 kJ/mol END