H 0.387 Referenced or adopted from Miller JACS,112,8533(1990) HC 0.387 Referenced or adopted from Miller JACS,112,8533(1990) H0 0.387 Referenced or adopted from Miller JACS,112,8533(1990) H1 0.387 Referenced or adopted from Miller JACS,112,8533(1990) H2 0.387 Referenced or adopted from Miller JACS,112,8533(1990) H3 0.387 Referenced or adopted from Miller JACS,112,8533(1990) HA 0.387 Referenced or adopted from Miller JACS,112,8533(1990) H4 0.387 Referenced or adopted from Miller JACS,112,8533(1990) H5 0.387 Referenced or adopted from Miller JACS,112,8533(1990) HO 0.000 Keep its C4 terms consistent with its 12-6 LJ parameters HS 0.387 Referenced or adopted from Miller JACS,112,8533(1990) HP 0.387 Referenced or adopted from Miller JACS,112,8533(1990) HZ 0.387 Referenced or adopted from Miller JACS,112,8533(1990) h1 0.387 Referenced or adopted from Miller JACS,112,8533(1990) h2 0.387 Referenced or adopted from Miller JACS,112,8533(1990) h3 0.387 Referenced or adopted from Miller JACS,112,8533(1990) h4 0.387 Referenced or adopted from Miller JACS,112,8533(1990) h5 0.387 Referenced or adopted from Miller JACS,112,8533(1990) ha 0.387 Referenced or adopted from Miller JACS,112,8533(1990) hc 0.387 Referenced or adopted from Miller JACS,112,8533(1990) hn 0.387 Referenced or adopted from Miller JACS,112,8533(1990) ho 0.000 Keep its C4 terms consistent with its 12-6 LJ parameters hp 0.387 Referenced or adopted from Miller JACS,112,8533(1990) hs 0.387 Referenced or adopted from Miller JACS,112,8533(1990) hx 0.387 Referenced or adopted from Miller JACS,112,8533(1990) Hc 0.387 Referenced or adopted from Miller JACS,112,8533(1990) Ha 0.387 Referenced or adopted from Miller JACS,112,8533(1990) Ho 0.000 Keep its C4 terms consistent with its 12-6 LJ parameters Hp 0.387 Referenced or adopted from Miller JACS,112,8533(1990) C 1.352 Referenced or adopted from Miller JACS,112,8533(1990) C* 1.352 Referenced or adopted from Miller JACS,112,8533(1990) C4 1.352 Referenced or adopted from Miller JACS,112,8533(1990) C5 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CA 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CB 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CC 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CD 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CK 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CM 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CN 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CO 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CP 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CQ 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CR 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CS 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CV 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CW 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CY 1.352 Referenced or adopted from Miller JACS,112,8533(1990) CZ 1.352 Referenced or adopted from Miller JACS,112,8533(1990) C2 1.352 Referenced or adopted from Miller JACS,112,8533(1990) C1 1.352 Referenced or adopted from Miller JACS,112,8533(1990) c 1.352 Referenced or adopted from Miller JACS,112,8533(1990) c2 1.352 Referenced or adopted from Miller JACS,112,8533(1990) ca 1.352 Referenced or adopted from Miller JACS,112,8533(1990) cc 1.352 Referenced or adopted from Miller JACS,112,8533(1990) cd 1.352 Referenced or adopted from Miller JACS,112,8533(1990) ce 1.352 Referenced or adopted from Miller JACS,112,8533(1990) cf 1.352 Referenced or adopted from Miller JACS,112,8533(1990) cp 1.352 Referenced or adopted from Miller JACS,112,8533(1990) cq 1.352 Referenced or adopted from Miller JACS,112,8533(1990) cu 1.352 Referenced or adopted from Miller JACS,112,8533(1990) cv 1.352 Referenced or adopted from Miller JACS,112,8533(1990) cx 1.352 Referenced or adopted from Miller JACS,112,8533(1990) cy 1.352 Referenced or adopted from Miller JACS,112,8533(1990) cz 1.352 Referenced or adopted from Miller JACS,112,8533(1990) 2C 1.061 Referenced or adopted from Miller JACS,112,8533(1990) 3C 1.061 Referenced or adopted from Miller JACS,112,8533(1990) C8 1.061 Referenced or adopted from Miller JACS,112,8533(1990) CI 1.061 Referenced or adopted from Miller JACS,112,8533(1990) CT 1.061 Referenced or adopted from Miller JACS,112,8533(1990) CX 1.061 Referenced or adopted from Miller JACS,112,8533(1990) XC 1.061 Referenced or adopted from Miller JACS,112,8533(1990) TG 1.061 Referenced or adopted from Miller JACS,112,8533(1990) c3 1.061 Referenced or adopted from Miller JACS,112,8533(1990) C7 1.061 Referenced or adopted from Miller JACS,112,8533(1990) CJ 1.061 Referenced or adopted from Miller JACS,112,8533(1990) c1 1.283 Referenced or adopted from Miller JACS,112,8533(1990) cg 1.283 Referenced or adopted from Miller JACS,112,8533(1990) ch 1.283 Referenced or adopted from Miller JACS,112,8533(1990) Cg 1.061 Referenced or adopted from Miller JACS,112,8533(1990) Cy 1.061 Referenced or adopted from Miller JACS,112,8533(1990) Cp 1.061 Referenced or adopted from Miller JACS,112,8533(1990) Ck 1.352 Referenced or adopted from Miller JACS,112,8533(1990) Cj 1.352 Referenced or adopted from Miller JACS,112,8533(1990) N 1.090 Referenced or adopted from Miller JACS,112,8533(1990) N* 1.090 Referenced or adopted from Miller JACS,112,8533(1990) N2 1.090 Referenced or adopted from Miller JACS,112,8533(1990) N3 1.090 Referenced or adopted from Miller JACS,112,8533(1990) NA 1.090 Referenced or adopted from Miller JACS,112,8533(1990) NB 1.090 Referenced or adopted from Miller JACS,112,8533(1990) NAMG 1.910 From Panteva et al. JPCB, 2015, 119, 15460 NGMG 1.925 From Panteva et al. JPCB, 2015, 119, 15460 NAMN 1.770 From Panteva et al. JPCB, 2015, 119, 15460 NGMN 1.860 From Panteva et al. JPCB, 2015, 119, 15460 NAZN 1.480 From Panteva et al. JPCB, 2015, 119, 15460 NGZN 1.640 From Panteva et al. JPCB, 2015, 119, 15460 NACD 1.580 From Panteva et al. JPCB, 2015, 119, 15460 NGCD 1.920 From Panteva et al. JPCB, 2015, 119, 15460 NC 1.090 Referenced or adopted from Miller JACS,112,8533(1990) ND 1.090 Referenced or adopted from Miller JACS,112,8533(1990) NL 1.090 Referenced or adopted from Miller JACS,112,8533(1990) NT 1.090 Referenced or adopted from Miller JACS,112,8533(1990) NY 1.090 Referenced or adopted from Miller JACS,112,8533(1990) TN 1.090 Referenced or adopted from Miller JACS,112,8533(1990) n 1.090 Referenced or adopted from Miller JACS,112,8533(1990) n1 1.090 Referenced or adopted from Miller JACS,112,8533(1990) n2 1.090 Referenced or adopted from Miller JACS,112,8533(1990) n3 1.090 Referenced or adopted from Miller JACS,112,8533(1990) n4 1.090 Referenced or adopted from Miller JACS,112,8533(1990) na 1.090 Referenced or adopted from Miller JACS,112,8533(1990) nb 1.090 Referenced or adopted from Miller JACS,112,8533(1990) nc 1.090 Referenced or adopted from Miller JACS,112,8533(1990) nd 1.090 Referenced or adopted from Miller JACS,112,8533(1990) ne 1.090 Referenced or adopted from Miller JACS,112,8533(1990) nf 1.090 Referenced or adopted from Miller JACS,112,8533(1990) nh 1.090 Referenced or adopted from Miller JACS,112,8533(1990) no 1.090 Referenced or adopted from Miller JACS,112,8533(1990) Ng 1.090 Referenced or adopted from Miller JACS,112,8533(1990) O 0.569 Referenced or adopted from Miller JACS,112,8533(1990) O2 0.569 Referenced or adopted from Miller JACS,112,8533(1990) O3 0.569 Referenced or adopted from Miller JACS,112,8533(1990) OD 0.569 Referenced or adopted from Miller JACS,112,8533(1990) OP 0.569 Referenced or adopted from Miller JACS,112,8533(1990) OPMG 0.170 From Panteva et al. JPCB, 2015, 119, 15460 OPMN 0.370 From Panteva et al. JPCB, 2015, 119, 15460 OPZN 0.510 From Panteva et al. JPCB, 2015, 119, 15460 OPCD 0.680 From Panteva et al. JPCB, 2015, 119, 15460 OA 0.637 Referenced or adopted from Miller JACS,112,8533(1990) OH 0.637 Referenced or adopted from Miller JACS,112,8533(1990) OS 0.637 Referenced or adopted from Miller JACS,112,8533(1990) OY 0.637 Added by AG OZ 0.637 Added by AG OX 0.637 Added by AG OW 1.444 From "The Structure and Properties of Water" by D. Eisenberg and W. Kauzmann o 0.569 Referenced or adopted from Miller JACS,112,8533(1990) oh 0.637 Referenced or adopted from Miller JACS,112,8533(1990) os 0.637 Referenced or adopted from Miller JACS,112,8533(1990) ow 1.444 From "The Structure and Properties of Water" by D. Eisenberg and W. Kauzmann Oh 0.637 Referenced or adopted from Miller JACS,112,8533(1990) Os 0.637 Referenced or adopted from Miller JACS,112,8533(1990) Oy 0.637 Referenced or adopted from Miller JACS,112,8533(1990) S 3.000 Referenced or adopted from Miller JACS,112,8533(1990) SH 3.000 Referenced or adopted from Miller JACS,112,8533(1990) s 3.000 Referenced or adopted from Miller JACS,112,8533(1990) s2 3.000 Referenced or adopted from Miller JACS,112,8533(1990) s4 3.000 Referenced or adopted from Miller JACS,112,8533(1990) s6 3.000 Referenced or adopted from Miller JACS,112,8533(1990) sh 3.000 Referenced or adopted from Miller JACS,112,8533(1990) ss 3.000 Referenced or adopted from Miller JACS,112,8533(1990) sx 3.000 Referenced or adopted from Miller JACS,112,8533(1990) sy 3.000 Referenced or adopted from Miller JACS,112,8533(1990) Sm 3.000 Referenced or adopted from Miller JACS,112,8533(1990) P 1.538 Referenced or adopted from Miller JACS,112,8533(1990) p2 1.538 Referenced or adopted from Miller JACS,112,8533(1990) p3 1.538 Referenced or adopted from Miller JACS,112,8533(1990) p4 1.538 Referenced or adopted from Miller JACS,112,8533(1990) p5 1.538 Referenced or adopted from Miller JACS,112,8533(1990) pb 1.538 Referenced or adopted from Miller JACS,112,8533(1990) pc 1.538 Referenced or adopted from Miller JACS,112,8533(1990) pd 1.538 Referenced or adopted from Miller JACS,112,8533(1990) pe 1.538 Referenced or adopted from Miller JACS,112,8533(1990) pf 1.538 Referenced or adopted from Miller JACS,112,8533(1990) px 1.538 Referenced or adopted from Miller JACS,112,8533(1990) py 1.538 Referenced or adopted from Miller JACS,112,8533(1990) PX 1.538 Added by AG F 0.32 From Applequist et al. JACS,94,2952(1972) Cl 1.91 From Applequist et al. JACS,94,2952(1972) Br 2.88 From Applequist et al. JACS,94,2952(1972) I 4.69 From Applequist et al. JACS,94,2952(1972) f 0.32 From Applequist et al. JACS,94,2952(1972) cl 1.91 From Applequist et al. JACS,94,2952(1972) br 2.88 From Applequist et al. JACS,94,2952(1972) i 4.69 From Applequist et al. JACS,94,2952(1972) Li 0.029 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) Li+ 0.029 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) IP 0.2495 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) Na 0.2495 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) Na+ 0.2495 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) K 1.0571 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) K+ 1.0571 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) Rb 1.5600 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) Rb+ 1.5600 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) Cs 2.5880 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) Cs+ 2.5880 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) F- 0.9743 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) Cl- 3.2350 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) IM 3.2350 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) Br- 4.5330 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) I- 6.7629 From Sangster and Atwood J. Phys. C: Solid State Phys.11,1541(1978) Be2+ 0.0067 Caculated from B3LYP/6-311++G(2d,2p) level of theory Cu2+ 0.413 Caculated from B3LYP/6-311++G(2d,2p) level of theory CU 0.413 Caculated from B3LYP/6-311++G(2d,2p) level of theory Ni2+ 0.395 Caculated from B3LYP/6-311++G(2d,2p) level of theory Zn 0.344 Caculated from B3LYP/6-311++G(2d,2p) level of theory ZN 0.344 Caculated from B3LYP/6-311++G(2d,2p) level of theory Zn2+ 0.344 Caculated from B3LYP/6-311++G(2d,2p) level of theory Co2+ 0.447 Caculated from B3LYP/6-311++G(2d,2p) level of theory Cr2+ 0.623 Caculated from B3LYP/6-311++G(2d,2p) level of theory Fe 0.518 Caculated from B3LYP/6-311++G(2d,2p) level of theory FE 0.518 Caculated from B3LYP/6-311++G(2d,2p) level of theory Fe2+ 0.518 Caculated from B3LYP/6-311++G(2d,2p) level of theory Mg 0.048 Caculated from B3LYP/6-311++G(2d,2p) level of theory MG 0.048 Caculated from B3LYP/6-311++G(2d,2p) level of theory Mg2+ 0.048 Caculated from B3LYP/6-311++G(2d,2p) level of theory V2+ 0.620 Caculated from B3LYP/6-311++G(2d,2p) level of theory Mn2+ 0.534 Caculated from B3LYP/6-311++G(2d,2p) level of theory Hg2+ 0.707 Caculated from B3LYP/SDD level of theory Cd2+ 0.427 Caculated from B3LYP/SDD level of theory Ca2+ 0.477 Caculated from B3LYP/6-311++G(2d,2p) level of theory C0 0.477 Caculated from B3LYP/6-311++G(2d,2p) level of theory Sn2+ 3.083 Caculated from B3LYP/SDD level of theory Sr2+ 0.813 Caculated from B3LYP/SDD level of theory Ba2+ 1.496 Caculated from B3LYP/SDD level of theory HW 0.000 Water hydrogen, dummy atom or lone pair hw 0.000 Water hydrogen, dummy atom or lone pair EP 0.000 Water hydrogen, dummy atom or lone pair EPW 0.000 Water hydrogen, dummy atom or lone pair EP1 0.000 Water hydrogen, dummy atom or lone pair EP2 0.000 Water hydrogen, dummy atom or lone pair LP 0.000 Water hydrogen, dummy atom or lone pair Al3+ 0.031 Caculated from B3LYP/6-311++G(2d,2p) level of theory Fe3+ 0.297 Caculated from B3LYP/6-311++G(2d,2p) level of theory Cr3+ 0.352 Caculated from B3LYP/6-311++G(2d,2p) level of theory Y3+ 0.597 Caculated from B3LYP/SDD level of theory La3+ 1.141 Caculated from B3LYP/SDD level of theory Pr3+ 1.101 Caculated from B3LYP/SDD level of theory Nd3+ 1.047 Caculated from B3LYP/SDD level of theory Sm3+ 0.927 Caculated from B3LYP/SDD level of theory Eu3+ 0.885 Caculated from B3LYP/SDD level of theory Tm3+ 0.675 Caculated from B3LYP/SDD level of theory Lu3+ 0.629 Caculated from B3LYP/SDD level of theory Zr4+ 0.436 Caculated from B3LYP/SDD level of theory U4+ 1.044 Caculated from B3LYP/SDD level of theory Th4+ 1.141 Caculated from B3LYP/SDD level of theory M0 0.000 Treat as zero