Reactive MD-force field: Pd/H 15April2013 39 ! Number of general parameters 50.0000 !Overcoordination parameter 9.5469 !Overcoordination parameter 26.5405 !Valency angle conjugation parameter 1.7224 !Triple bond stabilisation parameter 6.8702 !Triple bond stabilisation parameter 60.4850 !C2-correction 1.0588 !Undercoordination parameter 4.6000 !Triple bond stabilisation parameter 12.1176 !Undercoordination parameter 13.3056 !Undercoordination parameter -70.5044 !Triple bond stabilization energy 0.0000 !Lower Taper-radius 10.0000 !Upper Taper-radius 2.8793 !Not used 33.8667 !Valency undercoordination 6.0891 !Valency angle/lone pair parameter 1.0563 !Valency angle 2.0384 !Valency angle parameter 6.1431 !Not used 6.9290 !Double bond/angle parameter 0.3989 !Double bond/angle parameter: overcoord 3.9954 !Double bond/angle parameter: overcoord -2.4837 !Not used 5.7796 !Torsion/BO parameter 10.0000 !Torsion overcoordination 1.9487 !Torsion overcoordination -1.2327 !Conjugation 0 (not used) 2.1645 !Conjugation 1.5591 !vdWaals shielding 0.1000 !Cutoff for bond order (*100) 2.1365 !Valency angle conjugation parameter 0.6991 !Overcoordination parameter 50.0000 !Overcoordination parameter 1.8512 !Valency/lone pair parameter 0.5000 !Not used 20.0000 !Not used 5.0000 !Molecular energy (not used) 0.0000 !Molecular energy (not used) 2.6962 !Valency angle conjugation parameter 3 ! Nr of atoms; cov.r; valency;a.m;Rvdw;Evdw;gammaEEM;cov.r2;# alfa;gammavdW;valency;Eunder;Eover;chiEEM;etaEEM;n.u. cov r3;Elp;Heat inc.;n.u.;n.u.;n.u.;n.u. ov/un;val1;n.u.;val3,vval4 H 0.8930 1.0000 1.0080 1.3550 0.0930 0.8203 -0.1000 1.0000 8.2230 33.2894 1.0000 0.0000 121.1250 3.7248 9.6093 1.0000 -0.1000 0.0000 55.1878 3.0408 2.4197 0.0003 1.0698 0.0000 -19.4571 4.2733 1.0338 1.0000 2.8793 0.0000 0.0000 0.0000 Pd 1.8582 2.0000 106.4200 2.0113 0.2465 1.0000 -1.0000 2.0000 12.5712 6.0083 2.0000 0.0000 0.0000 5.5005 6.6477 0.0000 -1.0000 0.0000 89.8000 27.2704 1.8727 0.1586 0.8563 0.0000 -13.0000 1.7287 1.0338 5.0000 2.5791 0.0000 0.0000 0.0000 X -0.1000 2.0000 1.0080 2.0000 0.0000 1.0000 -0.1000 6.0000 10.0000 2.5000 4.0000 0.0000 0.0000 8.5000 1.5000 0.0000 -0.1000 0.0000 -2.3700 8.7410 13.3640 0.6690 0.9745 0.0000 -11.0000 2.7466 1.0338 2.0000 2.8793 0.0000 0.0000 0.0000 3 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr 1 1 153.3934 0.0000 0.0000 -0.4600 0.0000 1.0000 6.0000 0.7300 6.2500 1.0000 0.0000 1.0000 -0.0790 6.0552 0.0000 0.0000 2 2 90.7003 0.0000 0.0000 -0.1661 -0.2000 0.0000 16.0000 0.2578 3.0618 -0.2000 15.0000 1.0000 -0.0914 5.4665 0.0000 0.0000 1 2 67.5406 0.0000 0.0000 0.6327 0.0000 1.0000 6.0000 0.2077 0.7493 1.0000 0.0000 1.0000 -0.0547 4.0000 0.0000 0.0000 1 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 1 2 0.1445 1.1103 13.0000 1.5714 -1.0000 -1.0000 5 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 1 1 1 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 1 2 1 25.6680 10.1984 7.6844 0.0000 1.0000 0.0000 1.2474 1 1 2 83.9156 13.0474 0.9983 0.0000 1.0001 0.0000 3.1381 2 1 2 0.9367 12.0943 6.6344 0.0000 1.0000 0.0000 1.0115 1 2 2 40.0354 9.2882 8.0000 0.0000 1.0000 0.0000 2.7288 0 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n 0 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1