# general rule for shifted vs truncated shifted # general rule tailcorrections no # number of defined interactions 126 # type, interaction, epsilon [K], sigma [A] IMPORTANT: define shortest matches first, so that more specific ones overwrites these C_ lennard-jones 52.83806 3.43085 // UFF A.K. Rappé et al., J. Am. Chem. Soc. 1992, 114, 10024-10035. O_ lennard-jones 30.19317 3.11815 // H_ lennard-jones 22.14166 2.57113 // N_ lennard-jones 34.72215 3.26069 // F_ lennard-jones 25.16098 2.99698 // Na_ lennard-jones 15.09659 2.65755 // Mg_ lennard-jones 55.85737 2.69141 // Al_ lennard-jones 254.12588 4.00815 // S_ lennard-jones 137.88216 3.59478 // Si_ lennard-jones 202.29427 3.82641 // P_ lennard-jones 153.48197 3.69456 // Cl_ lennard-jones 114.23084 3.51638 // K_ lennard-jones 17.61269 3.39611 // Ca_ lennard-jones 119.76626 3.02816 // Sc_ lennard-jones 9.56117 2.93551 // Ti_ lennard-jones 8.55473 2.82860 // V_ lennard-jones 8.05151 2.80099 // Cr_ lennard-jones 7.54829 2.93187 // Mn_ lennard-jones 6.54185 2.63795 // Fe_ lennard-jones 6.54185 2.59430 // Co_ lennard-jones 7.04507 2.55866 // Ni_ lennard-jones 7.54829 2.52481 // Cu_ lennard-jones 2.51610 3.11369 // Zn_ lennard-jones 62.39923 2.46155 // Zr_ lennard-jones 34.72215 2.78317 // Mo_ lennard-jones 29.68995 2.71902 // B_ lennard-jones 90.57952 3.63754 // Be_ lennard-jones 42.77366 2.44552 // Ga_ lennard-jones 208.83612 3.90481 // Ge_ lennard-jones 190.72022 3.81305 // As_ lennard-jones 155.49485 3.76850 // Se_ lennard-jones 146.43690 3.74623 // Br_ lennard-jones 126.30811 3.73197 // Rb_ lennard-jones 20.12878 3.66516 // Sr_ lennard-jones 118.25660 3.24376 // Y_ lennard-jones 36.23181 2.98006 // Nb_ lennard-jones 29.68995 2.81969 // Tc_ lennard-jones 24.15454 2.67091 // Ru_ lennard-jones 28.18030 2.63973 // Rh_ lennard-jones 26.67064 2.60944 // Pd_ lennard-jones 24.15454 2.58272 // Ag_ lennard-jones 18.11590 2.80455 // Cd_ lennard-jones 114.73410 2.53728 // In_ lennard-jones 301.42852 3.97608 // Sn_ lennard-jones 285.32550 3.91283 // Sb_ lennard-jones 225.94660 3.93777 // Te_ lennard-jones 200.28140 3.98232 // Cs_ lennard-jones 22.64488 4.02419 // Ba_ lennard-jones 183.17192 3.29900 // La_ lennard-jones 8.55473 3.13775 // Ce_ lennard-jones 6.54185 3.16804 // Pr_ lennard-jones 5.03220 3.21258 // Nd_ lennard-jones 5.03220 3.18496 // Pm_ lennard-jones 4.52898 3.16002 // Sm_ lennard-jones 4.02576 3.13596 // Eu_ lennard-jones 4.02576 3.11191 // Gd_ lennard-jones 4.52898 3.00055 // Tb_ lennard-jones 3.52254 3.07449 // Dy_ lennard-jones 3.52254 3.05400 // Ho_ lennard-jones 3.52254 3.03707 // Er_ lennard-jones 3.52254 3.02104 // Tm_ lennard-jones 3.01932 3.00589 // Yb_ lennard-jones 114.73406 2.98897 // Lu_ lennard-jones 20.63200 3.24287 // Hf_ lennard-jones 36.23181 2.79831 // Ta_ lennard-jones 40.76079 2.82415 // W_ lennard-jones 33.71571 2.73417 // Re_ lennard-jones 33.21249 2.63171 // Os_ lennard-jones 18.61912 2.77960 // Ir_ lennard-jones 36.73503 2.53015 // Pt_ lennard-jones 40.25757 2.45354 // Au_ lennard-jones 19.62556 2.93373 // Hg_ lennard-jones 193.73954 2.40988 // Tl_ lennard-jones 342.18931 3.87274 // Pb_ lennard-jones 333.63458 3.82819 // Bi_ lennard-jones 260.66774 3.89323 // Po_ lennard-jones 163.54636 4.19524 // At_ lennard-jones 142.91436 4.23177 // Rn_ lennard-jones 124.79845 4.24513 // Ra_ lennard-jones 203.30071 3.27583 // Ac_ lennard-jones 16.60625 3.09855 // Th_ lennard-jones 13.08371 3.02549 // Pa_ lennard-jones 11.07083 3.05044 // U_ lennard-jones 11.07083 3.02460 // Np_ lennard-jones 9.56117 3.05044 // Pu_ lennard-jones 8.05151 3.05044 // Am_ lennard-jones 7.04507 3.01213 // Cm_ lennard-jones 6.54185 2.96313 // Bk_ lennard-jones 6.54185 2.97471 // Cf_ lennard-jones 6.54185 2.95155 // Es_ lennard-jones 6.03863 2.93907 // Fm_ lennard-jones 6.03863 2.92749 // Md_ lennard-jones 5.53542 2.91680 // No_ lennard-jones 5.53542 2.89364 // He lennard-jones 10.9000 2.64000 // J.O. Hirschfelder et al., Molecular Theory of Gases and Liquids, Wiley, New York, 1954, p. 1114. O_co2 lennard-jones 79.0000 3.05000 // J. Potoff, and J.I. Siepmann, AIChE J. 47, 1676-1682 (2001). C_co2 lennard-jones 27.0000 2.80000 // idem N_n2 lennard-jones 38.2980 3.30600 // A. Martin-Calvo et al. , Phys. Chem. Chem. Phys. 2011, 13, 11165-11174. N_com none // idem O_o2 lennard-jones 53.0230 3.04500 // idem O_com none // idem Ar lennard-jones 124.0700 3.38000 // idem CH4 lennard-jones 148.0000 3.73000 // M.G. Martin, and J.I. Siepmann, J. Phys. Chem. B 102, 2569-2577 (1998) H_h2 none // Paula García-Holley et al., ACS Energy Lett. 2018, 3, 3, 748–754 H_com feynman-hibbs-lennard-jones 36.7000 2.95800 1.008 // C_co lennard-jones 16.1410 3.63600 // A. Martin-Calvo et al. , J. Phys. Chem. C. 2012, 116, 6655. CO_com none // idem O_co lennard-jones 98.0140 2.97900 // idem Ow_T5ew lennard-jones 89.6330 3.09700 // S.W. Rick, J. Chem. Phys. 2004, 120 (13), 6085-6093. Lw_T5ew none // idem Hw_T5ew none // idem Ow_T4ew lennard-jones 81.89897 3.16435 // Hans W. Horn, W. C. Swope, J. Chem. Phys.(2004) M_T4ew none // idem Hw_T4ew none // idem Ow_T4 lennard-jones 77.99902 3.1536 // Jorgensen, et al. J. Chem. Phys, (1983). M_T4 none // idem Hw_T4 none // idem Ow_T5 lennard-jones 80.57 3.120 // Mahoney, M. W., & Jorgensen, W. L., J. Chem. Phys (2000). Lw_T5 none // idem Hw_T5 none // idem S_so2 lennard-jones 73.8 3.39 // J. Phys. Chem. B 2011, 115, 17, 4949–4954 O_so2 lennard-jones 79.0 3.05 // J. Phys. Chem. B 2011, 115, 17, 4949–4954 Ow_spce lennard-jones 78.15 3.166 // J. Phys. Chem. A 2001, 105, 9954-9960 Hw_spce none N_nf3 lennard-jones 34.722 3.260 F_nf3 lennard-jones 25.158 3.118 # general mixing rule for Lennard-Jones Lorentz-Berthelot