Reactive MD-force field: Han et al. ZnO/MOF force field 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 4 ! 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 C 1.3825 4.0000 12.0000 1.9133 0.1853 0.9000 1.1359 4.0000 9.7602 2.1346 4.0000 33.2433 79.5548 5.8678 7.0000 0.0000 1.2104 0.0000 199.0303 8.6991 34.7289 13.3894 0.8563 0.0000 -2.8983 2.5000 1.0564 4.0000 2.9663 0.0000 0.0000 0.0000 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 61.6606 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 O 1.2450 2.0000 15.9990 2.3890 0.1000 1.0898 1.0548 6.0000 9.7300 13.8449 4.0000 37.5000 116.0768 8.5000 8.3122 2.0000 0.9049 0.4056 59.0626 3.5027 0.7640 0.0021 0.9745 0.0000 -3.5500 2.9000 1.0493 4.0000 2.9225 0.0000 0.0000 0.0000 Zn 1.8862 2.0000 65.3900 1.9200 0.2998 0.4828 -1.6836 2.0000 11.5134 18.3776 2.0000 0.0078 0.0000 2.0219 5.7915 0.0000 -1.2000 0.0000 266.4838 5.3430 10.1260 0.7590 0.0000 0.0000 -3.0614 2.1158 1.0338 6.2998 2.5791 0.0000 0.0000 0.0000 10 ! Nr of bonds; Edis1;LPpen;n.u.;pbe1;pbo5;13corr;pbo6 pbe2;pbo3;pbo4;n.u.;pbo1;pbo2;ovcorr 1 1 158.2004 99.1897 78.0000 -0.7738 -0.4550 1.0000 37.6117 0.4147 0.4590 -0.1000 9.1628 1.0000 -0.0777 6.7268 1.0000 0.0000 1 2 169.4760 0.0000 0.0000 -0.6083 0.0000 1.0000 6.0000 0.7652 5.2290 1.0000 0.0000 1.0000 -0.0500 6.9136 0.0000 0.0000 2 2 153.3934 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 1 3 158.6946 107.4583 23.3136 -0.4240 -0.1743 1.0000 10.8209 1.0000 0.5322 -0.3113 7.0000 1.0000 -0.1447 5.2450 0.0000 0.0000 3 3 142.2858 145.0000 50.8293 0.2506 -0.1000 1.0000 29.7503 0.6051 0.3451 -0.1055 9.0000 1.0000 -0.1225 5.5000 1.0000 0.0000 2 3 160.0000 0.0000 0.0000 -0.5725 0.0000 1.0000 6.0000 0.5626 1.1150 1.0000 0.0000 1.0000 -0.0920 4.2790 0.0000 0.0000 1 4 0.0000 0.0000 0.0000 0.0000 -0.5000 1.0000 36.0000 0.0082 1.7973 -0.2500 20.0000 1.0000 -0.2578 6.5219 0.0000 0.0000 2 4 0.0000 0.0000 0.0000 0.0000 -0.5000 1.0000 50.0000 0.5000 0.5000 -0.5000 30.0000 1.0000 -0.2000 8.0000 0.0000 0.0000 3 4 159.9755 0.0000 0.0000 -0.4548 -0.5000 0.0000 35.0000 0.0375 1.3099 -0.5000 25.0000 1.0000 -0.4787 4.6717 0.0000 0.0000 4 4 38.4643 0.0000 0.0000 -0.6944 -0.2000 0.0000 16.0000 0.2129 0.5059 -0.2000 15.0000 1.0000 -0.0814 6.0333 0.0000 0.0000 7 ! Nr of off-diagonal terms; Ediss;Ro;gamma;rsigma;rpi;rpi2 1 2 0.1219 1.4000 9.8442 1.1203 -1.0000 -1.0000 2 3 0.0283 1.2885 10.9190 0.9215 -1.0000 -1.0000 2 4 0.1059 1.8290 9.7818 0.9598 -1.0000 -1.0000 1 3 0.1131 1.8523 9.8442 1.2775 1.1342 1.0621 1 4 0.3000 1.6692 11.1307 0.0100 -1.0000 -1.0000 2 4 0.0987 1.8227 12.0654 0.1000 -1.0000 -1.0000 3 4 0.2744 2.1414 9.7703 1.9804 -1.0000 -1.0000 24 ! Nr of angles;at1;at2;at3;Thetao,o;ka;kb;pv1;pv2 1 1 1 59.0573 30.7029 0.7606 0.0000 0.7180 6.2933 1.1244 1 1 2 65.7758 14.5234 6.2481 0.0000 0.5665 0.0000 1.6255 2 1 2 70.2607 25.2202 3.7312 0.0000 0.0050 0.0000 2.7500 1 2 2 0.0000 0.0000 6.0000 0.0000 0.0000 0.0000 1.0400 1 2 1 0.0000 3.4110 7.7350 0.0000 0.0000 0.0000 1.0400 2 2 2 0.0000 27.9213 5.8635 0.0000 0.0000 0.0000 1.0400 1 1 3 49.6811 7.1713 4.3889 0.0000 0.7171 10.2661 1.0463 3 1 3 77.7473 40.1718 2.9802 -25.3063 1.6170 -46.1315 2.2503 2 1 3 65.0000 13.8815 5.0583 0.0000 0.4985 0.0000 1.4900 1 3 1 73.5312 44.7275 0.7354 0.0000 3.0000 0.0000 1.0684 1 3 3 79.4761 36.3701 1.8943 0.0000 0.7351 67.6777 3.0000 3 3 3 80.7324 30.4554 0.9953 0.0000 1.6310 50.0000 1.0783 1 3 2 70.1880 20.9562 0.3864 0.0000 0.0050 0.0000 1.6924 2 3 3 75.6935 50.0000 2.0000 0.0000 1.0000 0.0000 1.1680 2 3 2 85.8000 9.8453 2.2720 0.0000 2.8635 0.0000 1.5800 1 2 3 0.0000 25.0000 3.0000 0.0000 1.0000 0.0000 1.0400 1 2 5 0.0000 0.0019 6.0000 0.0000 0.0000 0.0000 1.0400 3 2 3 0.0000 15.0000 2.8900 0.0000 0.0000 0.0000 2.8774 2 2 3 0.0000 8.5744 3.0000 0.0000 0.0000 0.0000 1.0421 2 3 4 77.5446 9.9016 2.3157 0.0000 0.4543 0.0000 2.3770 3 4 3 10.8790 38.9915 0.7072 0.0000 2.0000 0.0000 2.6162 4 3 4 37.5284 32.3525 0.2657 0.0000 0.4403 0.0000 1.1000 3 4 4 16.9624 30.3241 0.2697 0.0000 2.0000 0.0000 3.0708 3 3 4 60.0000 20.0000 0.5000 0.0000 1.0000 0.0000 2.0000 21 ! Nr of torsions;at1;at2;at3;at4;;V1;V2;V3;V2(BO);vconj;n.u;n 1 1 1 1 -0.2500 11.5822 0.1879 -4.7057 -2.2047 0.0000 0.0000 1 1 1 2 -0.2500 31.2596 0.1709 -4.6391 -1.9002 0.0000 0.0000 2 1 1 2 -0.1770 30.0252 0.4340 -5.0019 -2.0697 0.0000 0.0000 1 1 1 3 -0.7098 22.2951 0.0060 -2.5000 -2.1688 0.0000 0.0000 2 1 1 3 -0.3568 22.6472 0.6045 -4.0088 -1.0000 0.0000 0.0000 3 1 1 3 -0.0528 6.8150 0.7498 -5.0913 -1.0000 0.0000 0.0000 1 1 3 1 2.0007 25.5641 -0.0608 -2.6456 -1.1766 0.0000 0.0000 1 1 3 2 -1.1953 42.1545 -1.0000 -8.0821 -1.0000 0.0000 0.0000 2 1 3 1 -0.9284 34.3952 0.7285 -2.5440 -2.4641 0.0000 0.0000 2 1 3 2 -2.5000 79.6980 1.0000 -3.5697 -2.7501 0.0000 0.0000 1 1 3 3 -0.0179 5.0603 -0.1894 -2.5000 -2.0399 0.0000 0.0000 2 1 3 3 -0.5583 80.0000 1.0000 -4.4000 -3.0000 0.0000 0.0000 3 1 3 1 -2.5000 76.0427 -0.0141 -3.7586 -2.9000 0.0000 0.0000 3 1 3 2 0.0345 78.9586 -0.6810 -4.1777 -3.0000 0.0000 0.0000 3 1 3 3 -2.5000 66.3525 0.3986 -3.0293 -3.0000 0.0000 0.0000 1 3 3 1 2.5000 -0.5332 1.0000 -3.5096 -2.9000 0.0000 0.0000 1 3 3 2 -2.5000 3.3219 0.7180 -5.2021 -2.9330 0.0000 0.0000 2 3 3 2 2.2500 -6.2288 1.0000 -2.6189 -1.0000 0.0000 0.0000 1 3 3 3 0.0531 -17.3983 1.0000 -2.5000 -2.1584 0.0000 0.0000 2 3 3 3 0.4723 -12.4144 -1.0000 -2.5000 -1.0000 0.0000 0.0000 3 3 3 3 -2.5000 -25.0000 1.0000 -2.5000 -1.0000 0.0000 0.0000 1 ! Nr of hydrogen bonds;at1;at2;at3;Rhb;Dehb;vhb1 3 2 3 2.1200 -3.5800 1.4500 19.5000