Calculated with DMol3. scalar relativity. dnp basis set react_01 *------------------------------------------------------------------------------* Thermal Chemical Data p3/al6h2o + p0/nh3 --> p3/al5h2onh3 + p0/h2o Reaction energy -11.4846 kCal/mol -48.0514 kJ/mol Reaction energy, zpe corrected -11.2675 kCal/mol -47.1433 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.6196 kCal/mol 2.5925 kJ/mol Reaction entropy 0.0048 kCal/mol 0.0201 kJ/mol Reaction enthalpy -10.8650 kCal/mol -45.4590 kJ/mol Reaction free energy -12.2954 kCal/mol -51.4441 kJ/mol Equilibrium constant Kc 1.0401E+09 Equilibrium constant Kp 1.0401E+09 *------------------------------------------------------------------------------* react_02 *------------------------------------------------------------------------------* Thermal Chemical Data p3/bi6h2o + p0/nh3 --> p3/bi5h2onh3 + p0/h2o Reaction energy -16.6459 kCal/mol -69.6465 kJ/mol Reaction energy, zpe corrected -15.7732 kCal/mol -65.9951 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.9053 kCal/mol 3.7876 kJ/mol Reaction entropy 0.0001 kCal/mol 0.0006 kJ/mol Reaction enthalpy -15.7407 kCal/mol -65.8589 kJ/mol Reaction free energy -15.7823 kCal/mol -66.0330 kJ/mol Equilibrium constant Kc 3.7517E+11 Equilibrium constant Kp 3.7517E+11 *------------------------------------------------------------------------------* react_03 *------------------------------------------------------------------------------* Thermal Chemical Data p3/co6h2o + p0/nh3 --> p3/co5h2onh3 + p0/h2o Reaction energy -24.1318 kCal/mol -100.9673 kJ/mol Reaction energy, zpe corrected -23.3933 kCal/mol -97.8777 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.9447 kCal/mol 3.9525 kJ/mol Reaction entropy 0.0014 kCal/mol 0.0058 kJ/mol Reaction enthalpy -23.1871 kCal/mol -97.0148 kJ/mol Reaction free energy -23.5978 kCal/mol -98.7330 kJ/mol Equilibrium constant Kc 2.0225E+17 Equilibrium constant Kp 2.0225E+17 *------------------------------------------------------------------------------* react_04 *------------------------------------------------------------------------------* Thermal Chemical Data p3/cr6h2o_high + p0/nh3 --> p3/cr5h2onh3_high + p0/h2o Reaction energy -16.2915 kCal/mol -68.1638 kJ/mol Reaction energy, zpe corrected -15.5401 kCal/mol -65.0196 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.8110 kCal/mol 3.3932 kJ/mol Reaction entropy 0.0003 kCal/mol 0.0014 kJ/mol Reaction enthalpy -15.4805 kCal/mol -64.7706 kJ/mol Reaction free energy -15.5787 kCal/mol -65.1814 kJ/mol Equilibrium constant Kc 2.6606E+11 Equilibrium constant Kp 2.6606E+11 *------------------------------------------------------------------------------* react_06 *------------------------------------------------------------------------------* Thermal Chemical Data p3/ga6h2o + p0/nh3 --> p3/ga5h2onh3 + p0/h2o Reaction energy -19.0752 kCal/mol -79.8107 kJ/mol Reaction energy, zpe corrected -18.4101 kCal/mol -77.0277 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.7692 kCal/mol 3.2183 kJ/mol Reaction entropy 0.0010 kCal/mol 0.0040 kJ/mol Reaction enthalpy -18.3060 kCal/mol -76.5924 kJ/mol Reaction free energy -18.5942 kCal/mol -77.7979 kJ/mol Equilibrium constant Kc 4.3290E+13 Equilibrium constant Kp 4.3290E+13 *------------------------------------------------------------------------------* react_07 *------------------------------------------------------------------------------* Thermal Chemical Data p3/in6h2o + p0/nh3 --> p3/in5h2onh3 + p0/h2o Reaction energy -19.7761 kCal/mol -82.7433 kJ/mol Reaction energy, zpe corrected -18.4211 kCal/mol -77.0738 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 1.1113 kCal/mol 4.6499 kJ/mol Reaction entropy -0.0030 kCal/mol -0.0127 kJ/mol Reaction enthalpy -18.6648 kCal/mol -78.0934 kJ/mol Reaction free energy -17.7600 kCal/mol -74.3078 kJ/mol Equilibrium constant Kc 1.0584E+13 Equilibrium constant Kp 1.0584E+13 *------------------------------------------------------------------------------* react_08 *------------------------------------------------------------------------------* Thermal Chemical Data p3/ir6h2o + p0/nh3 --> p3/ir5h2onh3 + p0/h2o Reaction energy -27.9196 kCal/mol -116.8154 kJ/mol Reaction energy, zpe corrected -27.3759 kCal/mol -114.5407 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.7851 kCal/mol 3.2849 kJ/mol Reaction entropy 0.0020 kCal/mol 0.0084 kJ/mol Reaction enthalpy -27.1344 kCal/mol -113.5305 kJ/mol Reaction free energy -27.7315 kCal/mol -116.0285 kJ/mol Equilibrium constant Kc 2.1749E+20 Equilibrium constant Kp 2.1749E+20 *------------------------------------------------------------------------------* react_09 *------------------------------------------------------------------------------* Thermal Chemical Data p3/la6h2o + p0/nh3 --> p3/la5h2onh3 + p0/h2o Reaction energy -6.4054 kCal/mol -26.8001 kJ/mol Reaction energy, zpe corrected -6.4041 kCal/mol -26.7946 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.3199 kCal/mol 1.3383 kJ/mol Reaction entropy 0.0043 kCal/mol 0.0180 kJ/mol Reaction enthalpy -6.0855 kCal/mol -25.4618 kJ/mol Reaction free energy -7.3678 kCal/mol -30.8268 kJ/mol Equilibrium constant Kc 2.5311E+05 Equilibrium constant Kp 2.5311E+05 *------------------------------------------------------------------------------* react_10 *------------------------------------------------------------------------------* Thermal Chemical Data p3/lr6h2o + p0/nh3 --> p3/lr5h2onh3 + p0/h2o Reaction energy -9.6156 kCal/mol -40.2315 kJ/mol Reaction energy, zpe corrected -9.1861 kCal/mol -38.4345 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.5500 kCal/mol 2.3014 kJ/mol Reaction entropy 0.0010 kCal/mol 0.0043 kJ/mol Reaction enthalpy -9.0655 kCal/mol -37.9301 kJ/mol Reaction free energy -9.3735 kCal/mol -39.2186 kJ/mol Equilibrium constant Kc 7.4854E+06 Equilibrium constant Kp 7.4854E+06 *------------------------------------------------------------------------------* react_11 *------------------------------------------------------------------------------* Thermal Chemical Data p3/lu6h2o + p0/nh3 --> p3/lu5h2onh3 + p0/h2o Reaction energy -8.2683 kCal/mol -34.5947 kJ/mol Reaction energy, zpe corrected -8.1577 kCal/mol -34.1318 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.4018 kCal/mol 1.6811 kJ/mol Reaction entropy 0.0024 kCal/mol 0.0098 kJ/mol Reaction enthalpy -7.8665 kCal/mol -32.9136 kJ/mol Reaction free energy -8.5680 kCal/mol -35.8484 kJ/mol Equilibrium constant Kc 1.9209E+06 Equilibrium constant Kp 1.9209E+06 *------------------------------------------------------------------------------* react_12 *------------------------------------------------------------------------------* Thermal Chemical Data p3/rh6h2o + p0/nh3 --> p3/rh5h2onh3 + p0/h2o Reaction energy -26.9128 kCal/mol -112.6030 kJ/mol Reaction energy, zpe corrected -26.3837 kCal/mol -110.3894 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.8187 kCal/mol 3.4256 kJ/mol Reaction entropy 0.0034 kCal/mol 0.0144 kJ/mol Reaction enthalpy -26.0940 kCal/mol -109.1774 kJ/mol Reaction free energy -27.1200 kCal/mol -113.4703 kJ/mol Equilibrium constant Kc 7.7450E+19 Equilibrium constant Kp 7.7450E+19 *------------------------------------------------------------------------------* react_13 *------------------------------------------------------------------------------* Thermal Chemical Data p3/sb6h2o + p0/nh3 --> p3/sb5h2onh3 + p0/h2o Reaction energy -16.4257 kCal/mol -68.7253 kJ/mol Reaction energy, zpe corrected -15.6136 kCal/mol -65.3273 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.9133 kCal/mol 3.8212 kJ/mol Reaction entropy 0.0017 kCal/mol 0.0072 kJ/mol Reaction enthalpy -15.5124 kCal/mol -64.9040 kJ/mol Reaction free energy -16.0263 kCal/mol -67.0540 kJ/mol Equilibrium constant Kc 5.6650E+11 Equilibrium constant Kp 5.6650E+11 *------------------------------------------------------------------------------* react_14 *------------------------------------------------------------------------------* Thermal Chemical Data p3/sc6h2o + p0/nh3 --> p3/sc5h2onh3 + p0/h2o Reaction energy -8.4454 kCal/mol -35.3356 kJ/mol Reaction energy, zpe corrected -8.1174 kCal/mol -33.9631 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.5391 kCal/mol 2.2555 kJ/mol Reaction entropy 0.0016 kCal/mol 0.0068 kJ/mol Reaction enthalpy -7.9063 kCal/mol -33.0800 kJ/mol Reaction free energy -8.3879 kCal/mol -35.0951 kJ/mol Equilibrium constant Kc 1.4173E+06 Equilibrium constant Kp 1.4173E+06 *------------------------------------------------------------------------------* react_15 *------------------------------------------------------------------------------* Thermal Chemical Data p3/tl6h2o + p0/nh3 --> p3/tl5h2onh3 + p0/h2o Reaction energy -24.7599 kCal/mol -103.5955 kJ/mol Reaction energy, zpe corrected -24.2902 kCal/mol -101.6304 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.5245 kCal/mol 2.1944 kJ/mol Reaction entropy -0.0011 kCal/mol -0.0047 kJ/mol Reaction enthalpy -24.2354 kCal/mol -101.4011 kJ/mol Reaction free energy -23.9010 kCal/mol -100.0016 kJ/mol Equilibrium constant Kc 3.3747E+17 Equilibrium constant Kp 3.3747E+17 *------------------------------------------------------------------------------* react_16 *------------------------------------------------------------------------------* Thermal Chemical Data p3/y6h2o + p0/nh3 --> p3/y5h2onh3 + p0/h2o Reaction energy -7.2216 kCal/mol -30.2150 kJ/mol Reaction energy, zpe corrected -6.8341 kCal/mol -28.5938 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.5184 kCal/mol 2.1690 kJ/mol Reaction entropy 0.0012 kCal/mol 0.0051 kJ/mol Reaction enthalpy -6.7032 kCal/mol -28.0460 kJ/mol Reaction free energy -7.0685 kCal/mol -29.5744 kJ/mol Equilibrium constant Kc 1.5268E+05 Equilibrium constant Kp 1.5268E+05 *------------------------------------------------------------------------------* react_17 *------------------------------------------------------------------------------* Thermal Chemical Data p4/pt6h2o + p0/nh3 --> p4/pt5h2onh3 + p0/h2o Reaction energy -40.1293 kCal/mol -167.9011 kJ/mol Reaction energy, zpe corrected -38.9631 kCal/mol -163.0217 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 1.2303 kCal/mol 5.1475 kJ/mol Reaction entropy 0.0001 kCal/mol 0.0003 kJ/mol Reaction enthalpy -38.8990 kCal/mol -162.7536 kJ/mol Reaction free energy -38.9236 kCal/mol -162.8564 kJ/mol Equilibrium constant Kc 3.5107E+28 Equilibrium constant Kp 3.5107E+28 *------------------------------------------------------------------------------* react_18 *------------------------------------------------------------------------------* Thermal Chemical Data p2/zn6h2o + p0/nh3 --> p2/zn5h2onh3 + p0/h2o Reaction energy -11.3166 kCal/mol -47.3487 kJ/mol Reaction energy, zpe corrected -10.4186 kCal/mol -43.5914 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.7480 kCal/mol 3.1296 kJ/mol Reaction entropy -0.0028 kCal/mol -0.0118 kJ/mol Reaction enthalpy -10.5686 kCal/mol -44.2191 kJ/mol Reaction free energy -9.7262 kCal/mol -40.6944 kJ/mol Equilibrium constant Kc 1.3580E+07 Equilibrium constant Kp 1.3580E+07 *------------------------------------------------------------------------------* react_19 *------------------------------------------------------------------------------* Thermal Chemical Data p2/cd6h2o + p0/nh3 --> p2/cd5h2onh3 + p0/h2o Reaction energy -11.5313 kCal/mol -48.2468 kJ/mol Reaction energy, zpe corrected -11.2351 kCal/mol -47.0077 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.4602 kCal/mol 1.9253 kJ/mol Reaction entropy 0.0020 kCal/mol 0.0083 kJ/mol Reaction enthalpy -11.0711 kCal/mol -46.3214 kJ/mol Reaction free energy -11.6598 kCal/mol -48.7845 kJ/mol Equilibrium constant Kc 3.5557E+08 Equilibrium constant Kp 3.5557E+08 *------------------------------------------------------------------------------* react_20 *------------------------------------------------------------------------------* Thermal Chemical Data p2/ni6h2o + p0/nh3 --> p2/ni5h2onh3 + p0/h2o Reaction energy -11.5027 kCal/mol -48.1275 kJ/mol Reaction energy, zpe corrected -11.7799 kCal/mol -49.2872 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.3338 kCal/mol 1.3966 kJ/mol Reaction entropy 0.0059 kCal/mol 0.0247 kJ/mol Reaction enthalpy -11.1689 kCal/mol -46.7309 kJ/mol Reaction free energy -12.9254 kCal/mol -54.0799 kJ/mol Equilibrium constant Kc 3.0137E+09 Equilibrium constant Kp 3.0137E+09 *------------------------------------------------------------------------------* react_21 *------------------------------------------------------------------------------* Thermal Chemical Data p2/co6h2o + p0/nh3 --> p2/co5h2onh3 + p0/h2o Reaction energy -9.8667 kCal/mol -41.2825 kJ/mol Reaction energy, zpe corrected -8.4922 kCal/mol -35.5315 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.9763 kCal/mol 4.0850 kJ/mol Reaction entropy -0.0041 kCal/mol -0.0171 kJ/mol Reaction enthalpy -8.8904 kCal/mol -37.1974 kJ/mol Reaction free energy -7.6758 kCal/mol -32.1156 kJ/mol Equilibrium constant Kc 4.2580E+05 Equilibrium constant Kp 4.2580E+05 *------------------------------------------------------------------------------* react_22 *------------------------------------------------------------------------------* Thermal Chemical Data p2/fe6h2o + p0/nh3 --> p2/fe5h2onh3 + p0/h2o Reaction energy -9.9202 kCal/mol -41.5062 kJ/mol Reaction energy, zpe corrected -8.4377 kCal/mol -35.3034 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.9851 kCal/mol 4.1216 kJ/mol Reaction entropy -0.0085 kCal/mol -0.0356 kJ/mol Reaction enthalpy -8.9351 kCal/mol -37.3846 kJ/mol Reaction free energy -6.4027 kCal/mol -26.7891 kJ/mol Equilibrium constant Kc 4.9611E+04 Equilibrium constant Kp 4.9611E+04 *------------------------------------------------------------------------------* react_23 *------------------------------------------------------------------------------* Thermal Chemical Data p2/mn6h2o + p0/nh3 --> p2/mn5h2onh3 + p0/h2o Reaction energy -7.7301 kCal/mol -32.3425 kJ/mol Reaction energy, zpe corrected -7.0388 kCal/mol -29.4503 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.6502 kCal/mol 2.7206 kJ/mol Reaction entropy 0.0003 kCal/mol 0.0012 kJ/mol Reaction enthalpy -7.0798 kCal/mol -29.6219 kJ/mol Reaction free energy -7.1624 kCal/mol -29.9675 kJ/mol Equilibrium constant Kc 1.7893E+05 Equilibrium constant Kp 1.7893E+05 *------------------------------------------------------------------------------* react_24 *------------------------------------------------------------------------------* Thermal Chemical Data p2/mg6h2o + p0/nh3 --> p2/mg5h2onh3 + p0/h2o Reaction energy -4.4134 kCal/mol -18.4657 kJ/mol Reaction energy, zpe corrected -3.1930 kCal/mol -13.3593 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.9102 kCal/mol 3.8085 kJ/mol Reaction entropy -0.0026 kCal/mol -0.0110 kJ/mol Reaction enthalpy -3.5032 kCal/mol -14.6572 kJ/mol Reaction free energy -2.7182 kCal/mol -11.3730 kJ/mol Equilibrium constant Kc 9.8505E+01 Equilibrium constant Kp 9.8505E+01 *------------------------------------------------------------------------------* react_25 *------------------------------------------------------------------------------* Thermal Chemical Data p2/ca6h2o + p0/nh3 --> p2/ca5h2onh3 + p0/h2o Reaction energy -3.3067 kCal/mol -13.8352 kJ/mol Reaction energy, zpe corrected -3.3799 kCal/mol -14.1413 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.2458 kCal/mol 1.0284 kJ/mol Reaction entropy 0.0052 kCal/mol 0.0216 kJ/mol Reaction enthalpy -3.0609 kCal/mol -12.8069 kJ/mol Reaction free energy -4.5980 kCal/mol -19.2382 kJ/mol Equilibrium constant Kc 2.3554E+03 Equilibrium constant Kp 2.3554E+03 *------------------------------------------------------------------------------* react_26 *------------------------------------------------------------------------------* Thermal Chemical Data p3/am6h2o + p0/nh3 --> p3/am5h2onh3 + p0/h2o Reaction energy -10.8692 kCal/mol -45.4767 kJ/mol Reaction energy, zpe corrected -10.6144 kCal/mol -44.4106 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.4605 kCal/mol 1.9265 kJ/mol Reaction entropy 0.0012 kCal/mol 0.0050 kJ/mol Reaction enthalpy -10.4087 kCal/mol -43.5502 kJ/mol Reaction free energy -10.7684 kCal/mol -45.0549 kJ/mol Equilibrium constant Kc 7.8923E+07 Equilibrium constant Kp 7.8923E+07 *------------------------------------------------------------------------------* react_27 *------------------------------------------------------------------------------* Thermal Chemical Data p4/th6h2o + p0/nh3 --> p4/th5h2onh3 + p0/h2o Reaction energy -10.8010 kCal/mol -45.1915 kJ/mol Reaction energy, zpe corrected -10.5141 kCal/mol -43.9909 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.5424 kCal/mol 2.2696 kJ/mol Reaction entropy 0.0034 kCal/mol 0.0143 kJ/mol Reaction enthalpy -10.2586 kCal/mol -42.9219 kJ/mol Reaction free energy -11.2736 kCal/mol -47.1687 kJ/mol Equilibrium constant Kc 1.8523E+08 Equilibrium constant Kp 1.8523E+08 *------------------------------------------------------------------------------* react_28 *------------------------------------------------------------------------------* Thermal Chemical Data p4/hf6h2o + p0/nh3 --> p4/hf5h2onh3 + p0/h2o Reaction energy -12.8587 kCal/mol -53.8008 kJ/mol Reaction energy, zpe corrected -13.0098 kCal/mol -54.4328 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.4144 kCal/mol 1.7338 kJ/mol Reaction entropy 0.0066 kCal/mol 0.0275 kJ/mol Reaction enthalpy -12.4443 kCal/mol -52.0669 kJ/mol Reaction free energy -14.4003 kCal/mol -60.2509 kJ/mol Equilibrium constant Kc 3.6371E+10 Equilibrium constant Kp 3.6371E+10 *------------------------------------------------------------------------------* react_29 *------------------------------------------------------------------------------* Thermal Chemical Data p4/pu6h2o + p0/nh3 --> p4/pu5h2onh3 + p0/h2o Reaction energy -15.4623 kCal/mol -64.6943 kJ/mol Reaction energy, zpe corrected -14.7290 kCal/mol -61.6263 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.8097 kCal/mol 3.3876 kJ/mol Reaction entropy 0.0011 kCal/mol 0.0047 kJ/mol Reaction enthalpy -14.6526 kCal/mol -61.3067 kJ/mol Reaction free energy -14.9903 kCal/mol -62.7195 kJ/mol Equilibrium constant Kc 9.8502E+10 Equilibrium constant Kp 9.8502E+10 *------------------------------------------------------------------------------* react_30 *------------------------------------------------------------------------------* Thermal Chemical Data p4/u6h2o + p0/nh3 --> p4/u5h2onh3 + p0/h2o Reaction energy -13.5693 kCal/mol -56.7741 kJ/mol Reaction energy, zpe corrected -13.3904 kCal/mol -56.0254 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.4924 kCal/mol 2.0603 kJ/mol Reaction entropy 0.0038 kCal/mol 0.0158 kJ/mol Reaction enthalpy -13.0769 kCal/mol -54.7138 kJ/mol Reaction free energy -14.2004 kCal/mol -59.4145 kJ/mol Equilibrium constant Kc 2.5951E+10 Equilibrium constant Kp 2.5951E+10 *------------------------------------------------------------------------------* react_31 *------------------------------------------------------------------------------* Thermal Chemical Data p4/zr6h2o + p0/nh3 --> p4/zr5h2onh3 + p0/h2o Reaction energy -12.2325 kCal/mol -51.1809 kJ/mol Reaction energy, zpe corrected -12.4264 kCal/mol -51.9922 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.3710 kCal/mol 1.5522 kJ/mol Reaction entropy 0.0065 kCal/mol 0.0270 kJ/mol Reaction enthalpy -11.8615 kCal/mol -49.6286 kJ/mol Reaction free energy -13.7841 kCal/mol -57.6726 kJ/mol Equilibrium constant Kc 1.2848E+10 Equilibrium constant Kp 1.2848E+10 *------------------------------------------------------------------------------* react_33 *------------------------------------------------------------------------------* Thermal Chemical Data p1/h2h2o + p0/nh3 --> p1/hh2onh3 + p0/h2o Reaction energy -26.7704 kCal/mol -112.0074 kJ/mol Reaction energy, zpe corrected -24.7710 kCal/mol -103.6420 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 2.6576 kCal/mol 11.1192 kJ/mol Reaction entropy 0.0066 kCal/mol 0.0278 kJ/mol Reaction enthalpy -24.1129 kCal/mol -100.8882 kJ/mol Reaction free energy -26.0913 kCal/mol -109.1659 kJ/mol Equilibrium constant Kc 1.3632E+19 Equilibrium constant Kp 1.3632E+19 *------------------------------------------------------------------------------* react_34 *------------------------------------------------------------------------------* Thermal Chemical Data p1/cu2h2o + p0/nh3 --> p1/cuh2onh3 + p0/h2o Reaction energy -19.8860 kCal/mol -83.2032 kJ/mol Reaction energy, zpe corrected -18.8958 kCal/mol -79.0602 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.7843 kCal/mol 3.2814 kJ/mol Reaction entropy -0.0010 kCal/mol -0.0041 kJ/mol Reaction enthalpy -19.1018 kCal/mol -79.9218 kJ/mol Reaction free energy -18.8090 kCal/mol -78.6969 kJ/mol Equilibrium constant Kc 6.2224E+13 Equilibrium constant Kp 6.2224E+13 *------------------------------------------------------------------------------* react_35 *------------------------------------------------------------------------------* Thermal Chemical Data p1/ag2h2o + p0/nh3 --> p1/agh2onh3 + p0/h2o Reaction energy -16.9575 kCal/mol -70.9502 kJ/mol Reaction energy, zpe corrected -16.0456 kCal/mol -67.1349 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.7337 kCal/mol 3.0696 kJ/mol Reaction entropy -0.0004 kCal/mol -0.0015 kJ/mol Reaction enthalpy -16.2239 kCal/mol -67.8806 kJ/mol Reaction free energy -16.1144 kCal/mol -67.4225 kJ/mol Equilibrium constant Kc 6.5732E+11 Equilibrium constant Kp 6.5732E+11 *------------------------------------------------------------------------------* react_36 *------------------------------------------------------------------------------* Thermal Chemical Data p1/au2h2o + p0/nh3 --> p1/auh2onh3 + p0/h2o Reaction energy -28.1358 kCal/mol -117.7202 kJ/mol Reaction energy, zpe corrected -27.0475 kCal/mol -113.1666 kJ/mol The following are calculated at 298.00K Thermal correction to the energy (+zpe) 0.9464 kCal/mol 3.9597 kJ/mol Reaction entropy -0.0001 kCal/mol -0.0003 kJ/mol Reaction enthalpy -27.1894 kCal/mol -113.7605 kJ/mol Reaction free energy -27.1699 kCal/mol -113.6790 kJ/mol Equilibrium constant Kc 8.4258E+19 Equilibrium constant Kp 8.4258E+19 *------------------------------------------------------------------------------* p1/ag2h2o Charge partitioning by Hirshfeld method: Ag 1 charge spin 0.5142 0.0000 O 2 charge spin -0.1804 0.0000 O 3 charge spin -0.1814 0.0000 H 4 charge spin 0.2119 0.0000 H 5 charge spin 0.2117 0.0000 H 6 charge spin 0.2118 0.0000 H 7 charge spin 0.2121 0.0000 p1/agh2onh3 Charge partitioning by Hirshfeld method: Ag 1 charge spin 0.4242 0.0000 O 2 charge spin -0.1840 0.0000 N 3 charge spin -0.1391 0.0000 H 4 charge spin 0.1596 0.0000 H 5 charge spin 0.1595 0.0000 H 6 charge spin 0.1595 0.0000 H 7 charge spin 0.2102 0.0000 H 8 charge spin 0.2101 0.0000 p1/au2h2o Charge partitioning by Hirshfeld method: Au 1 charge spin 0.3016 0.0000 O 2 charge spin -0.1078 0.0000 O 3 charge spin -0.1076 0.0000 H 4 charge spin 0.2285 0.0000 H 5 charge spin 0.2284 0.0000 H 6 charge spin 0.2284 0.0000 H 7 charge spin 0.2283 0.0000 p1/auh2onh3 Charge partitioning by Hirshfeld method: Au 1 charge spin 0.2417 0.0000 O 2 charge spin -0.1219 0.0000 N 3 charge spin -0.0843 0.0000 H 4 charge spin 0.1728 0.0000 H 5 charge spin 0.1725 0.0000 H 6 charge spin 0.1728 0.0000 H 7 charge spin 0.2232 0.0000 H 8 charge spin 0.2232 0.0000 p1/cu2h2o Charge partitioning by Hirshfeld method: Cu 1 charge spin 0.3981 0.0000 O 2 charge spin -0.1486 0.0000 O 3 charge spin -0.1488 0.0000 H 4 charge spin 0.2249 0.0000 H 5 charge spin 0.2248 0.0000 H 6 charge spin 0.2248 0.0000 H 7 charge spin 0.2248 0.0000 p1/cuh2onh3 Charge partitioning by Hirshfeld method: Cu 1 charge spin 0.3481 0.0000 O 2 charge spin -0.1562 0.0000 N 3 charge spin -0.1307 0.0000 H 4 charge spin 0.1653 0.0000 H 5 charge spin 0.1651 0.0000 H 6 charge spin 0.1654 0.0000 H 7 charge spin 0.2216 0.0000 H 8 charge spin 0.2215 0.0000 p1/h2h2o Charge partitioning by Hirshfeld method: H 1 charge spin 0.1568 0.0000 O 2 charge spin -0.0760 0.0000 O 3 charge spin -0.0751 0.0000 H 4 charge spin 0.2493 0.0000 H 5 charge spin 0.2477 0.0000 H 6 charge spin 0.2495 0.0000 H 7 charge spin 0.2479 0.0000 p1/hh2onh3 Charge partitioning by Hirshfeld method: H 1 charge spin 0.1451 0.0000 O 2 charge spin -0.2092 0.0000 N 3 charge spin 0.0135 0.0000 H 4 charge spin 0.2158 0.0000 H 5 charge spin 0.2156 0.0000 H 6 charge spin 0.2158 0.0000 H 7 charge spin 0.2018 0.0000 H 8 charge spin 0.2016 0.0000 p2/ca5h2onh3 Charge partitioning by Hirshfeld method: Ca 1 charge 0.6512 O 2 charge -0.2047 O 3 charge -0.2047 O 4 charge -0.2052 O 5 charge -0.2051 O 6 charge -0.2066 H 7 charge 0.2136 H 8 charge 0.2118 H 9 charge 0.2127 H 10 charge 0.2126 H 11 charge 0.2138 H 12 charge 0.2117 H 13 charge 0.2123 H 14 charge 0.2126 H 15 charge 0.2108 H 16 charge 0.2113 N 17 charge -0.1974 H 18 charge 0.1496 H 19 charge 0.1498 H 20 charge 0.1497 p2/ca6h2o Charge partitioning by Hirshfeld method: Ca 1 charge 0.6620 O 2 charge -0.2044 O 3 charge -0.2045 O 4 charge -0.2043 O 5 charge -0.2043 O 6 charge -0.2044 O 7 charge -0.2043 H 8 charge 0.2138 H 9 charge 0.2136 H 10 charge 0.2136 H 11 charge 0.2138 H 12 charge 0.2137 H 13 charge 0.2138 H 14 charge 0.2136 H 15 charge 0.2138 H 16 charge 0.2136 H 17 charge 0.2140 H 18 charge 0.2134 H 19 charge 0.2139 p2/cd5h2onh3 Charge partitioning by Hirshfeld method: Cd 1 charge 0.6903 O 2 charge -0.2186 O 3 charge -0.2182 O 4 charge -0.2162 O 5 charge -0.2151 O 6 charge -0.2063 H 7 charge 0.2062 H 8 charge 0.2025 H 9 charge 0.2046 H 10 charge 0.2046 H 11 charge 0.2064 H 12 charge 0.2009 H 13 charge 0.2048 H 14 charge 0.2048 H 15 charge 0.2049 H 16 charge 0.2062 N 17 charge -0.1451 H 18 charge 0.1608 H 19 charge 0.1615 H 20 charge 0.1613 p2/cd6h2o Charge partitioning by Hirshfeld method: Cd 1 charge 0.7271 O 2 charge -0.2065 O 3 charge -0.2071 O 4 charge -0.2068 O 5 charge -0.2062 O 6 charge -0.2059 O 7 charge -0.2064 H 8 charge 0.2096 H 9 charge 0.2088 H 10 charge 0.2090 H 11 charge 0.2098 H 12 charge 0.2095 H 13 charge 0.2091 H 14 charge 0.2090 H 15 charge 0.2097 H 16 charge 0.2095 H 17 charge 0.2094 H 18 charge 0.2094 H 19 charge 0.2093 p2/co5h2onh3 Charge partitioning by Hirshfeld method: Co 1 charge spin 0.4077 2.6870 O 2 charge spin -0.1676 0.0508 O 3 charge spin -0.1700 0.0487 O 4 charge spin -0.1857 0.0314 O 5 charge spin -0.1742 0.0401 O 6 charge spin -0.1745 0.0356 H 7 charge spin 0.2179 0.0038 H 8 charge spin 0.2141 0.0040 H 9 charge spin 0.2121 0.0034 H 10 charge spin 0.2104 0.0033 H 11 charge spin 0.2168 0.0037 H 12 charge spin 0.2110 0.0038 H 13 charge spin 0.2081 0.0032 H 14 charge spin 0.2084 0.0034 H 15 charge spin 0.2087 0.0024 H 16 charge spin 0.2124 0.0033 N 17 charge spin -0.1339 0.0607 H 18 charge spin 0.1567 0.0027 H 19 charge spin 0.1610 0.0044 H 20 charge spin 0.1604 0.0043 p2/co6h2o Charge partitioning by Hirshfeld method: Co 1 charge spin 0.4268 2.6964 O 2 charge spin -0.1679 0.0437 O 3 charge spin -0.1680 0.0441 O 4 charge spin -0.1669 0.0455 O 5 charge spin -0.1695 0.0414 O 6 charge spin -0.1700 0.0413 O 7 charge spin -0.1681 0.0440 H 8 charge spin 0.2171 0.0041 H 9 charge spin 0.2142 0.0032 H 10 charge spin 0.2130 0.0031 H 11 charge spin 0.2156 0.0040 H 12 charge spin 0.2173 0.0040 H 13 charge spin 0.2149 0.0033 H 14 charge spin 0.2136 0.0031 H 15 charge spin 0.2156 0.0039 H 16 charge spin 0.2147 0.0033 H 17 charge spin 0.2158 0.0041 H 18 charge spin 0.2158 0.0034 H 19 charge spin 0.2162 0.0040 p2/fe5h2onh3 Charge partitioning by Hirshfeld method: Fe 1 charge spin 0.4349 3.6597 O 2 charge spin -0.1815 0.0429 O 3 charge spin -0.1824 0.0416 O 4 charge spin -0.1711 0.0525 O 5 charge spin -0.1727 0.0510 O 6 charge spin -0.1825 0.0379 H 7 charge spin 0.2129 0.0037 H 8 charge spin 0.2093 0.0037 H 9 charge spin 0.2139 0.0041 H 10 charge spin 0.2129 0.0040 H 11 charge spin 0.2124 0.0037 H 12 charge spin 0.2081 0.0037 H 13 charge spin 0.2141 0.0043 H 14 charge spin 0.2145 0.0044 H 15 charge spin 0.2092 0.0036 H 16 charge spin 0.2100 0.0038 N 17 charge spin -0.1410 0.0602 H 18 charge spin 0.1598 0.0054 H 19 charge spin 0.1599 0.0048 H 20 charge spin 0.1595 0.0049 p2/fe6h2o Charge partitioning by Hirshfeld method: Fe 1 charge spin 0.4549 3.6649 O 2 charge spin -0.1753 0.0457 O 3 charge spin -0.1653 0.0542 O 4 charge spin -0.1655 0.0541 O 5 charge spin -0.1770 0.0424 O 6 charge spin -0.1770 0.0424 O 7 charge spin -0.1753 0.0458 H 8 charge spin 0.2173 0.0043 H 9 charge spin 0.2173 0.0043 H 10 charge spin 0.2128 0.0037 H 11 charge spin 0.2132 0.0037 H 12 charge spin 0.2172 0.0043 H 13 charge spin 0.2172 0.0043 H 14 charge spin 0.2129 0.0037 H 15 charge spin 0.2131 0.0037 H 16 charge spin 0.2147 0.0047 H 17 charge spin 0.2152 0.0044 H 18 charge spin 0.2147 0.0047 H 19 charge spin 0.2152 0.0044 p2/mg5h2onh3 Charge partitioning by Hirshfeld method: Mg 1 charge 0.5218 O 2 charge -0.1864 O 3 charge -0.1862 O 4 charge -0.1884 O 5 charge -0.1881 O 6 charge -0.1890 H 7 charge 0.2167 H 8 charge 0.2119 H 9 charge 0.2137 H 10 charge 0.2135 H 11 charge 0.2169 H 12 charge 0.2118 H 13 charge 0.2133 H 14 charge 0.2131 H 15 charge 0.2113 H 16 charge 0.2122 N 17 charge -0.1776 H 18 charge 0.1525 H 19 charge 0.1536 H 20 charge 0.1535 p2/mg6h2o Charge partitioning by Hirshfeld method: Mg 1 charge 0.5291 O 2 charge -0.1858 O 3 charge -0.1860 O 4 charge -0.1857 O 5 charge -0.1858 O 6 charge -0.1858 O 7 charge -0.1855 H 8 charge 0.2155 H 9 charge 0.2152 H 10 charge 0.2152 H 11 charge 0.2157 H 12 charge 0.2154 H 13 charge 0.2157 H 14 charge 0.2151 H 15 charge 0.2157 H 16 charge 0.2152 H 17 charge 0.2157 H 18 charge 0.2153 H 19 charge 0.2160 p2/mn5h2onh3 Charge partitioning by Hirshfeld method: Mn 1 charge spin 0.4922 4.6514 O 2 charge spin -0.1851 0.0480 O 3 charge spin -0.1849 0.0479 O 4 charge spin -0.1846 0.0484 O 5 charge spin -0.1847 0.0477 O 6 charge spin -0.1836 0.0425 H 7 charge spin 0.2133 0.0051 H 8 charge spin 0.2087 0.0051 H 9 charge spin 0.2112 0.0049 H 10 charge spin 0.2110 0.0049 H 11 charge spin 0.2134 0.0051 H 12 charge spin 0.2087 0.0051 H 13 charge spin 0.2104 0.0050 H 14 charge spin 0.2109 0.0050 H 15 charge spin 0.2085 0.0042 H 16 charge spin 0.2102 0.0042 N 17 charge spin -0.1502 0.0490 H 18 charge spin 0.1580 0.0054 H 19 charge spin 0.1585 0.0056 H 20 charge spin 0.1582 0.0055 p2/mn6h2o Charge partitioning by Hirshfeld method: Mn 1 charge spin 0.5068 4.6447 O 2 charge spin -0.1790 0.0492 O 3 charge spin -0.1792 0.0491 O 4 charge spin -0.1791 0.0492 O 5 charge spin -0.1788 0.0494 O 6 charge spin -0.1791 0.0492 O 7 charge spin -0.1789 0.0493 H 8 charge spin 0.2139 0.0050 H 9 charge spin 0.2139 0.0050 H 10 charge spin 0.2138 0.0050 H 11 charge spin 0.2140 0.0050 H 12 charge spin 0.2139 0.0050 H 13 charge spin 0.2140 0.0050 H 14 charge spin 0.2140 0.0050 H 15 charge spin 0.2141 0.0050 H 16 charge spin 0.2137 0.0050 H 17 charge spin 0.2142 0.0050 H 18 charge spin 0.2138 0.0050 H 19 charge spin 0.2142 0.0050 p2/ni5h2onh3 Charge partitioning by Hirshfeld method: Ni 1 charge spin 0.3620 1.6690 O 2 charge spin -0.1668 0.0441 O 3 charge spin -0.1713 0.0403 O 4 charge spin -0.1675 0.0425 O 5 charge spin -0.1631 0.0494 O 6 charge spin -0.1763 0.0292 H 7 charge spin 0.2158 0.0035 H 8 charge spin 0.2103 0.0036 H 9 charge spin 0.2115 0.0031 H 10 charge spin 0.2137 0.0035 H 11 charge spin 0.2158 0.0038 H 12 charge spin 0.2086 0.0034 H 13 charge spin 0.2100 0.0032 H 14 charge spin 0.2138 0.0040 H 15 charge spin 0.2083 0.0025 H 16 charge spin 0.2122 0.0030 N 17 charge spin -0.1217 0.0795 H 18 charge spin 0.1599 0.0039 H 19 charge spin 0.1625 0.0043 H 20 charge spin 0.1622 0.0042 p2/ni6h2o Charge partitioning by Hirshfeld method: Ni 1 charge spin 0.3834 1.6866 O 2 charge spin -0.1611 0.0454 O 3 charge spin -0.1610 0.0455 O 4 charge spin -0.1607 0.0460 O 5 charge spin -0.1611 0.0455 O 6 charge spin -0.1615 0.0452 O 7 charge spin -0.1611 0.0456 H 8 charge spin 0.2172 0.0036 H 9 charge spin 0.2132 0.0030 H 10 charge spin 0.2130 0.0031 H 11 charge spin 0.2174 0.0037 H 12 charge spin 0.2172 0.0036 H 13 charge spin 0.2134 0.0031 H 14 charge spin 0.2134 0.0031 H 15 charge spin 0.2172 0.0036 H 16 charge spin 0.2171 0.0036 H 17 charge spin 0.2135 0.0031 H 18 charge spin 0.2173 0.0036 H 19 charge spin 0.2133 0.0031 p2/zn5h2onh3 Charge partitioning by Hirshfeld method: Zn 1 charge 0.5676 O 2 charge -0.2039 O 3 charge -0.2030 O 4 charge -0.2011 O 5 charge -0.2002 O 6 charge -0.1885 H 7 charge 0.2099 H 8 charge 0.2044 H 9 charge 0.2077 H 10 charge 0.2069 H 11 charge 0.2105 H 12 charge 0.2032 H 13 charge 0.2076 H 14 charge 0.2072 H 15 charge 0.2086 H 16 charge 0.2090 N 17 charge -0.1353 H 18 charge 0.1624 H 19 charge 0.1637 H 20 charge 0.1635 p2/zn6h2o Charge partitioning by Hirshfeld method: Zn 1 charge 0.5893 O 2 charge -0.1895 O 3 charge -0.1897 O 4 charge -0.1897 O 5 charge -0.1895 O 6 charge -0.1895 O 7 charge -0.1895 H 8 charge 0.2130 H 9 charge 0.2117 H 10 charge 0.2115 H 11 charge 0.2132 H 12 charge 0.2116 H 13 charge 0.2130 H 14 charge 0.2116 H 15 charge 0.2132 H 16 charge 0.2116 H 17 charge 0.2132 H 18 charge 0.2116 H 19 charge 0.2132 p3/al5h2onh3 Charge partitioning by Hirshfeld method: Al 1 charge 0.6374 O 2 charge -0.1264 O 3 charge -0.1267 O 4 charge -0.1303 O 5 charge -0.1299 O 6 charge -0.1311 H 7 charge 0.2590 H 8 charge 0.2534 H 9 charge 0.2550 H 10 charge 0.2552 H 11 charge 0.2588 H 12 charge 0.2540 H 13 charge 0.2546 H 14 charge 0.2547 H 15 charge 0.2531 H 16 charge 0.2533 N 17 charge -0.1181 H 18 charge 0.1909 H 19 charge 0.1909 H 20 charge 0.1923 p3/al6h2o Charge partitioning by Hirshfeld method: Al 1 charge 0.6520 O 2 charge -0.1256 O 3 charge -0.1256 O 4 charge -0.1253 O 5 charge -0.1255 O 6 charge -0.1253 O 7 charge -0.1252 H 8 charge 0.2582 H 9 charge 0.2582 H 10 charge 0.2586 H 11 charge 0.2583 H 12 charge 0.2584 H 13 charge 0.2585 H 14 charge 0.2581 H 15 charge 0.2584 H 16 charge 0.2582 H 17 charge 0.2583 H 18 charge 0.2585 H 19 charge 0.2586 p3/am5h2onh3 Charge partitioning by Hirshfeld method: Am 1 charge 1.0815 O 2 charge -0.1723 O 3 charge -0.1721 O 4 charge -0.1696 O 5 charge -0.1696 O 6 charge -0.1717 H 7 charge 0.2399 H 8 charge 0.2376 H 9 charge 0.2396 H 10 charge 0.2393 H 11 charge 0.2393 H 12 charge 0.2376 H 13 charge 0.2391 H 14 charge 0.2390 H 15 charge 0.2384 H 16 charge 0.2384 N 17 charge -0.1503 H 18 charge 0.1781 H 19 charge 0.1782 H 20 charge 0.1794 p3/am6h2o Charge partitioning by Hirshfeld method: Am 1 charge 1.1157 O 2 charge -0.1676 O 3 charge -0.1677 O 4 charge -0.1676 O 5 charge -0.1681 O 6 charge -0.1681 O 7 charge -0.1676 H 8 charge 0.2410 H 9 charge 0.2409 H 10 charge 0.2406 H 11 charge 0.2410 H 12 charge 0.2409 H 13 charge 0.2410 H 14 charge 0.2406 H 15 charge 0.2411 H 16 charge 0.2411 H 17 charge 0.2411 H 18 charge 0.2411 H 19 charge 0.2411 p3/bi5h2onh3 Charge partitioning by Hirshfeld method: Bi 1 charge 1.0977 O 2 charge -0.1741 O 3 charge -0.2002 O 4 charge -0.1769 O 5 charge -0.1758 O 6 charge -0.1743 H 7 charge 0.2280 H 8 charge 0.2279 H 9 charge 0.2360 H 10 charge 0.2360 H 11 charge 0.2362 H 12 charge 0.2363 H 13 charge 0.2375 H 14 charge 0.2393 H 15 charge 0.2395 H 16 charge 0.2369 N 17 charge -0.1086 H 18 charge 0.1861 H 19 charge 0.1870 H 20 charge 0.1857 p3/bi6h2o Charge partitioning by Hirshfeld method: Bi 1 charge 1.1546 O 2 charge -0.1723 O 3 charge -0.1723 O 4 charge -0.1724 O 5 charge -0.1727 O 6 charge -0.1719 O 7 charge -0.1723 H 8 charge 0.2399 H 9 charge 0.2399 H 10 charge 0.2395 H 11 charge 0.2403 H 12 charge 0.2396 H 13 charge 0.2405 H 14 charge 0.2399 H 15 charge 0.2401 H 16 charge 0.2399 H 17 charge 0.2400 H 18 charge 0.2398 H 19 charge 0.2399 p3/co5h2onh3 Charge partitioning by Hirshfeld method: Co 1 charge 0.3664 O 2 charge -0.0845 O 3 charge -0.0827 O 4 charge -0.0777 O 5 charge -0.0922 O 6 charge -0.1065 H 7 charge 0.2570 H 8 charge 0.2534 H 9 charge 0.2552 H 10 charge 0.2547 H 11 charge 0.2574 H 12 charge 0.2476 H 13 charge 0.2532 H 14 charge 0.2525 H 15 charge 0.2461 H 16 charge 0.2465 N 17 charge -0.0454 H 18 charge 0.2002 H 19 charge 0.1987 H 20 charge 0.2002 p3/co6h2o Charge partitioning by Hirshfeld method: Co 1 charge 0.3962 O 2 charge -0.0788 O 3 charge -0.0792 O 4 charge -0.0791 O 5 charge -0.0781 O 6 charge -0.0781 O 7 charge -0.0788 H 8 charge 0.2590 H 9 charge 0.2540 H 10 charge 0.2536 H 11 charge 0.2587 H 12 charge 0.2537 H 13 charge 0.2589 H 14 charge 0.2538 H 15 charge 0.2586 H 16 charge 0.2536 H 17 charge 0.2589 H 18 charge 0.2538 H 19 charge 0.2588 p3/cr5h2onh3_high Charge partitioning by Hirshfeld method: Cr 1 charge spin 0.7473 2.7989 O 2 charge spin -0.1413 0.0371 O 3 charge spin -0.1410 0.0374 O 4 charge spin -0.1417 0.0357 O 5 charge spin -0.1427 0.0362 O 6 charge spin -0.1530 0.0394 H 7 charge spin 0.2556 0.0027 H 8 charge spin 0.2501 0.0032 H 9 charge spin 0.2518 0.0027 H 10 charge spin 0.2520 0.0027 H 11 charge spin 0.2559 0.0026 H 12 charge spin 0.2502 0.0032 H 13 charge spin 0.2516 0.0027 H 14 charge spin 0.2523 0.0027 H 15 charge spin 0.2470 0.0027 H 16 charge spin 0.2467 0.0026 N 17 charge spin -0.1126 -0.0200 H 18 charge spin 0.1902 0.0024 H 19 charge spin 0.1898 0.0022 H 20 charge spin 0.1916 0.0029 p3/cr6h2o_high Charge partitioning by Hirshfeld method: Cr 1 charge spin 0.7706 2.7267 O 2 charge spin -0.1382 0.0401 O 3 charge spin -0.1382 0.0401 O 4 charge spin -0.1383 0.0400 O 5 charge spin -0.1381 0.0402 O 6 charge spin -0.1381 0.0403 O 7 charge spin -0.1383 0.0401 H 8 charge spin 0.2550 0.0027 H 9 charge spin 0.2548 0.0027 H 10 charge spin 0.2547 0.0028 H 11 charge spin 0.2551 0.0027 H 12 charge spin 0.2550 0.0027 H 13 charge spin 0.2548 0.0027 H 14 charge spin 0.2547 0.0028 H 15 charge spin 0.2551 0.0027 H 16 charge spin 0.2548 0.0027 H 17 charge spin 0.2550 0.0027 H 18 charge spin 0.2548 0.0027 H 19 charge spin 0.2550 0.0027 p3/fe5h2onh3_high Charge partitioning by Hirshfeld method: Fe 1 charge spin 0.6503 4.1056 O 2 charge spin -0.1199 0.1302 O 3 charge spin -0.1198 0.1314 O 4 charge spin -0.1211 0.1319 O 5 charge spin -0.1211 0.1318 O 6 charge spin -0.1270 0.1228 H 7 charge spin 0.2539 0.0083 H 8 charge spin 0.2488 0.0086 H 9 charge spin 0.2502 0.0081 H 10 charge spin 0.2503 0.0082 H 11 charge spin 0.2540 0.0082 H 12 charge spin 0.2488 0.0087 H 13 charge spin 0.2503 0.0081 H 14 charge spin 0.2507 0.0082 H 15 charge spin 0.2469 0.0069 H 16 charge spin 0.2468 0.0070 N 17 charge spin -0.1043 0.1392 H 18 charge spin 0.1870 0.0089 H 19 charge spin 0.1868 0.0086 H 20 charge spin 0.1883 0.0096 p3/fe6h2o_high Charge partitioning by Hirshfeld method: Fe 1 charge spin 0.6583 4.0857 O 2 charge spin -0.1157 0.1360 O 3 charge spin -0.1157 0.1361 O 4 charge spin -0.1158 0.1360 O 5 charge spin -0.1157 0.1361 O 6 charge spin -0.1157 0.1360 O 7 charge spin -0.1158 0.1360 H 8 charge spin 0.2531 0.0082 H 9 charge spin 0.2530 0.0082 H 10 charge spin 0.2528 0.0082 H 11 charge spin 0.2533 0.0082 H 12 charge spin 0.2531 0.0082 H 13 charge spin 0.2529 0.0082 H 14 charge spin 0.2528 0.0082 H 15 charge spin 0.2532 0.0082 H 16 charge spin 0.2530 0.0082 H 17 charge spin 0.2532 0.0082 H 18 charge spin 0.2529 0.0082 H 19 charge spin 0.2531 0.0082 p3/ga5h2onh3 Charge partitioning by Hirshfeld method: Ga 1 charge 0.7122 O 2 charge -0.1432 O 3 charge -0.1435 O 4 charge -0.1431 O 5 charge -0.1429 O 6 charge -0.1380 H 7 charge 0.2522 H 8 charge 0.2457 H 9 charge 0.2487 H 10 charge 0.2488 H 11 charge 0.2522 H 12 charge 0.2457 H 13 charge 0.2485 H 14 charge 0.2491 H 15 charge 0.2490 H 16 charge 0.2488 N 17 charge -0.0846 H 18 charge 0.1979 H 19 charge 0.1976 H 20 charge 0.1989 p3/ga6h2o Charge partitioning by Hirshfeld method: Ga 1 charge 0.7425 O 2 charge -0.1327 O 3 charge -0.1328 O 4 charge -0.1328 O 5 charge -0.1325 O 6 charge -0.1324 O 7 charge -0.1329 H 8 charge 0.2545 H 9 charge 0.2544 H 10 charge 0.2543 H 11 charge 0.2548 H 12 charge 0.2546 H 13 charge 0.2544 H 14 charge 0.2543 H 15 charge 0.2547 H 16 charge 0.2544 H 17 charge 0.2546 H 18 charge 0.2543 H 19 charge 0.2545 p3/in5h2onh3 Charge partitioning by Hirshfeld method: In 1 charge 0.8779 O 2 charge -0.1634 O 3 charge -0.1583 O 4 charge -0.1616 O 5 charge -0.1625 O 6 charge -0.1635 H 7 charge 0.2438 H 8 charge 0.2432 H 9 charge 0.2436 H 10 charge 0.2437 H 11 charge 0.2435 H 12 charge 0.2436 H 13 charge 0.2413 H 14 charge 0.2460 H 15 charge 0.2460 H 16 charge 0.2409 N 17 charge -0.0915 H 18 charge 0.1960 H 19 charge 0.1962 H 20 charge 0.1957 p3/in6h2o Charge partitioning by Hirshfeld method: In 1 charge 0.9207 O 2 charge -0.1522 O 3 charge -0.1524 O 4 charge -0.1525 O 5 charge -0.1522 O 6 charge -0.1524 O 7 charge -0.1525 H 8 charge 0.2496 H 9 charge 0.2494 H 10 charge 0.2493 H 11 charge 0.2496 H 12 charge 0.2495 H 13 charge 0.2494 H 14 charge 0.2493 H 15 charge 0.2497 H 16 charge 0.2494 H 17 charge 0.2496 H 18 charge 0.2493 H 19 charge 0.2496 p3/ir5h2onh3 Charge partitioning by Hirshfeld method: Ir 1 charge 0.4399 O 2 charge -0.0875 O 3 charge -0.0864 O 4 charge -0.0858 O 5 charge -0.0877 O 6 charge -0.1157 H 7 charge 0.2539 H 8 charge 0.2510 H 9 charge 0.2494 H 10 charge 0.2522 H 11 charge 0.2543 H 12 charge 0.2458 H 13 charge 0.2467 H 14 charge 0.2522 H 15 charge 0.2417 H 16 charge 0.2462 N 17 charge -0.0496 H 18 charge 0.1909 H 19 charge 0.1949 H 20 charge 0.1935 p3/ir6h2o Charge partitioning by Hirshfeld method: Ir 1 charge 0.4747 O 2 charge -0.0842 O 3 charge -0.0840 O 4 charge -0.0839 O 5 charge -0.0842 O 6 charge -0.0842 O 7 charge -0.0843 H 8 charge 0.2553 H 9 charge 0.2495 H 10 charge 0.2498 H 11 charge 0.2553 H 12 charge 0.2495 H 13 charge 0.2554 H 14 charge 0.2497 H 15 charge 0.2553 H 16 charge 0.2495 H 17 charge 0.2554 H 18 charge 0.2495 H 19 charge 0.2554 p3/la5h2onh3 Charge partitioning by Hirshfeld method: La 1 charge 1.0975 O 2 charge -0.1741 O 3 charge -0.1742 O 4 charge -0.1739 O 5 charge -0.1737 O 6 charge -0.1773 H 7 charge 0.2427 H 8 charge 0.2422 H 9 charge 0.2424 H 10 charge 0.2423 H 11 charge 0.2423 H 12 charge 0.2421 H 13 charge 0.2424 H 14 charge 0.2424 H 15 charge 0.2405 H 16 charge 0.2403 N 17 charge -0.1690 H 18 charge 0.1748 H 19 charge 0.1751 H 20 charge 0.1751 p3/la6h2o Charge partitioning by Hirshfeld method: La 1 charge 1.1107 O 2 charge -0.1725 O 3 charge -0.1725 O 4 charge -0.1726 O 5 charge -0.1726 O 6 charge -0.1722 O 7 charge -0.1723 H 8 charge 0.2439 H 9 charge 0.2432 H 10 charge 0.2435 H 11 charge 0.2439 H 12 charge 0.2435 H 13 charge 0.2440 H 14 charge 0.2440 H 15 charge 0.2435 H 16 charge 0.2437 H 17 charge 0.2439 H 18 charge 0.2436 H 19 charge 0.2439 p3/lr5h2onh3 Charge partitioning by Hirshfeld method: Lr 1 charge 1.0649 O 2 charge -0.1760 O 3 charge -0.1762 O 4 charge -0.1773 O 5 charge -0.1772 O 6 charge -0.1793 H 7 charge 0.2463 H 8 charge 0.2446 H 9 charge 0.2447 H 10 charge 0.2446 H 11 charge 0.2459 H 12 charge 0.2446 H 13 charge 0.2447 H 14 charge 0.2449 H 15 charge 0.2435 H 16 charge 0.2433 N 17 charge -0.1645 H 18 charge 0.1786 H 19 charge 0.1789 H 20 charge 0.1795 p3/lr6h2o Charge partitioning by Hirshfeld method: Lr 1 charge 1.0900 O 2 charge -0.1752 O 3 charge -0.1752 O 4 charge -0.1752 O 5 charge -0.1752 O 6 charge -0.1752 O 7 charge -0.1752 H 8 charge 0.2466 H 9 charge 0.2468 H 10 charge 0.2466 H 11 charge 0.2468 H 12 charge 0.2466 H 13 charge 0.2468 H 14 charge 0.2466 H 15 charge 0.2468 H 16 charge 0.2466 H 17 charge 0.2468 H 18 charge 0.2466 H 19 charge 0.2468 p3/lu5h2onh3 Charge partitioning by Hirshfeld method: Lu 1 charge 0.9686 O 2 charge -0.1599 O 3 charge -0.1670 O 4 charge -0.1615 O 5 charge -0.1611 O 6 charge -0.1602 H 7 charge 0.2435 H 8 charge 0.2431 H 9 charge 0.2465 H 10 charge 0.2464 H 11 charge 0.2464 H 12 charge 0.2465 H 13 charge 0.2459 H 14 charge 0.2487 H 15 charge 0.2487 H 16 charge 0.2453 N 17 charge -0.1571 H 18 charge 0.1788 H 19 charge 0.1796 H 20 charge 0.1788 p3/lu6h2o Charge partitioning by Hirshfeld method: Lu 1 charge 0.9819 O 2 charge -0.1598 O 3 charge -0.1598 O 4 charge -0.1597 O 5 charge -0.1598 O 6 charge -0.1596 O 7 charge -0.1596 H 8 charge 0.2482 H 9 charge 0.2477 H 10 charge 0.2476 H 11 charge 0.2481 H 12 charge 0.2479 H 13 charge 0.2485 H 14 charge 0.2484 H 15 charge 0.2481 H 16 charge 0.2480 H 17 charge 0.2483 H 18 charge 0.2479 H 19 charge 0.2481 p3/rh5h2onh3 Charge partitioning by Hirshfeld method: Rh 1 charge 0.5768 O 2 charge -0.1096 O 3 charge -0.1083 O 4 charge -0.1062 O 5 charge -0.1092 O 6 charge -0.1380 H 7 charge 0.2521 H 8 charge 0.2493 H 9 charge 0.2474 H 10 charge 0.2505 H 11 charge 0.2526 H 12 charge 0.2428 H 13 charge 0.2451 H 14 charge 0.2505 H 15 charge 0.2386 H 16 charge 0.2439 N 17 charge -0.0625 H 18 charge 0.1926 H 19 charge 0.1966 H 20 charge 0.1952 p3/rh6h2o Charge partitioning by Hirshfeld method: Rh 1 charge 0.6105 O 2 charge -0.1040 O 3 charge -0.1040 O 4 charge -0.1038 O 5 charge -0.1038 O 6 charge -0.1036 O 7 charge -0.1039 H 8 charge 0.2539 H 9 charge 0.2481 H 10 charge 0.2480 H 11 charge 0.2538 H 12 charge 0.2485 H 13 charge 0.2538 H 14 charge 0.2486 H 15 charge 0.2534 H 16 charge 0.2478 H 17 charge 0.2541 H 18 charge 0.2487 H 19 charge 0.2536 p3/sb5h2onh3 Charge partitioning by Hirshfeld method: Sb 1 charge 0.9901 O 2 charge -0.1588 O 3 charge -0.1945 O 4 charge -0.1627 O 5 charge -0.1623 O 6 charge -0.1602 H 7 charge 0.2285 H 8 charge 0.2282 H 9 charge 0.2392 H 10 charge 0.2392 H 11 charge 0.2393 H 12 charge 0.2397 H 13 charge 0.2411 H 14 charge 0.2433 H 15 charge 0.2429 H 16 charge 0.2402 N 17 charge -0.0987 H 18 charge 0.1884 H 19 charge 0.1898 H 20 charge 0.1877 p3/sb6h2o Charge partitioning by Hirshfeld method: Sb 1 charge 1.0386 O 2 charge -0.1587 O 3 charge -0.1582 O 4 charge -0.1591 O 5 charge -0.1592 O 6 charge -0.1580 O 7 charge -0.1585 H 8 charge 0.2431 H 9 charge 0.2426 H 10 charge 0.2425 H 11 charge 0.2431 H 12 charge 0.2425 H 13 charge 0.2430 H 14 charge 0.2428 H 15 charge 0.2427 H 16 charge 0.2428 H 17 charge 0.2429 H 18 charge 0.2427 H 19 charge 0.2428 p3/sc5h2onh3 Charge partitioning by Hirshfeld method: Sc 1 charge 0.8207 O 2 charge -0.1459 O 3 charge -0.1459 O 4 charge -0.1474 O 5 charge -0.1475 O 6 charge -0.1529 H 7 charge 0.2544 H 8 charge 0.2508 H 9 charge 0.2516 H 10 charge 0.2515 H 11 charge 0.2542 H 12 charge 0.2508 H 13 charge 0.2517 H 14 charge 0.2520 H 15 charge 0.2483 H 16 charge 0.2482 N 17 charge -0.1465 H 18 charge 0.1835 H 19 charge 0.1836 H 20 charge 0.1846 p3/sc6h2o Charge partitioning by Hirshfeld method: Sc 1 charge 0.8303 O 2 charge -0.1453 O 3 charge -0.1454 O 4 charge -0.1453 O 5 charge -0.1453 O 6 charge -0.1453 O 7 charge -0.1453 H 8 charge 0.2535 H 9 charge 0.2535 H 10 charge 0.2534 H 11 charge 0.2536 H 12 charge 0.2535 H 13 charge 0.2535 H 14 charge 0.2533 H 15 charge 0.2536 H 16 charge 0.2534 H 17 charge 0.2536 H 18 charge 0.2534 H 19 charge 0.2536 p3/tl5h2onh3 Charge partitioning by Hirshfeld method: Tl 1 charge 0.8207 O 2 charge -0.1510 O 3 charge -0.1277 O 4 charge -0.1514 O 5 charge -0.1561 O 6 charge -0.1573 H 7 charge 0.2353 H 8 charge 0.2375 H 9 charge 0.2355 H 10 charge 0.2356 H 11 charge 0.2367 H 12 charge 0.2323 H 13 charge 0.2310 H 14 charge 0.2377 H 15 charge 0.2355 H 16 charge 0.2346 N 17 charge -0.0403 H 18 charge 0.2051 H 19 charge 0.2015 H 20 charge 0.2048 p3/tl6h2o Charge partitioning by Hirshfeld method: Tl 1 charge 0.8492 O 2 charge -0.1300 O 3 charge -0.1245 O 4 charge -0.1252 O 5 charge -0.1295 O 6 charge -0.1219 O 7 charge -0.1227 H 8 charge 0.2404 H 9 charge 0.2441 H 10 charge 0.2409 H 11 charge 0.2408 H 12 charge 0.2390 H 13 charge 0.2449 H 14 charge 0.2435 H 15 charge 0.2427 H 16 charge 0.2432 H 17 charge 0.2431 H 18 charge 0.2406 H 19 charge 0.2416 p3/y5h2onh3 Charge partitioning by Hirshfeld method: Y 1 charge 1.0044 O 2 charge -0.1657 O 3 charge -0.1658 O 4 charge -0.1668 O 5 charge -0.1666 O 6 charge -0.1709 H 7 charge 0.2481 H 8 charge 0.2466 H 9 charge 0.2465 H 10 charge 0.2465 H 11 charge 0.2477 H 12 charge 0.2465 H 13 charge 0.2466 H 14 charge 0.2467 H 15 charge 0.2442 H 16 charge 0.2440 N 17 charge -0.1658 H 18 charge 0.1775 H 19 charge 0.1778 H 20 charge 0.1782 p3/y6h2o Charge partitioning by Hirshfeld method: Y 1 charge 1.0166 O 2 charge -0.1654 O 3 charge -0.1655 O 4 charge -0.1655 O 5 charge -0.1654 O 6 charge -0.1654 O 7 charge -0.1655 H 8 charge 0.2480 H 9 charge 0.2481 H 10 charge 0.2480 H 11 charge 0.2481 H 12 charge 0.2480 H 13 charge 0.2481 H 14 charge 0.2479 H 15 charge 0.2481 H 16 charge 0.2479 H 17 charge 0.2482 H 18 charge 0.2479 H 19 charge 0.2481 p4/hf5h2onh3 Charge partitioning by Hirshfeld method: Hf 1 charge 1.1006 O 2 charge -0.0969 O 3 charge -0.0972 O 4 charge -0.0992 O 5 charge -0.0999 O 6 charge -0.1041 H 7 charge 0.2904 H 8 charge 0.2884 H 9 charge 0.2880 H 10 charge 0.2880 H 11 charge 0.2903 H 12 charge 0.2885 H 13 charge 0.2874 H 14 charge 0.2877 H 15 charge 0.2841 H 16 charge 0.2849 N 17 charge -0.1155 H 18 charge 0.2112 H 19 charge 0.2116 H 20 charge 0.2116 p4/hf6h2o Charge partitioning by Hirshfeld method: Hf 1 charge 1.1085 O 2 charge -0.0973 O 3 charge -0.0973 O 4 charge -0.0974 O 5 charge -0.0973 O 6 charge -0.0972 O 7 charge -0.0973 H 8 charge 0.2895 H 9 charge 0.2897 H 10 charge 0.2896 H 11 charge 0.2897 H 12 charge 0.2895 H 13 charge 0.2897 H 14 charge 0.2896 H 15 charge 0.2897 H 16 charge 0.2893 H 17 charge 0.2900 H 18 charge 0.2893 H 19 charge 0.2900 p4/pt5h2onh3 Charge partitioning by Hirshfeld method: Pt 1 charge 0.7581 O 2 charge -0.0463 O 3 charge -0.0444 O 4 charge -0.0435 O 5 charge -0.0448 O 6 charge -0.0787 H 7 charge 0.2873 H 8 charge 0.2847 H 9 charge 0.2825 H 10 charge 0.2861 H 11 charge 0.2881 H 12 charge 0.2777 H 13 charge 0.2796 H 14 charge 0.2859 H 15 charge 0.2727 H 16 charge 0.2783 N 17 charge -0.0004 H 18 charge 0.2234 H 19 charge 0.2278 H 20 charge 0.2261 p4/pt6h2o Charge partitioning by Hirshfeld method: Pt 1 charge 0.7953 O 2 charge -0.0330 O 3 charge -0.0405 O 4 charge -0.0395 O 5 charge -0.0388 O 6 charge -0.0390 O 7 charge -0.0451 H 8 charge 0.2895 H 9 charge 0.2838 H 10 charge 0.2837 H 11 charge 0.2889 H 12 charge 0.2897 H 13 charge 0.2837 H 14 charge 0.2832 H 15 charge 0.2901 H 16 charge 0.2861 H 17 charge 0.2860 H 18 charge 0.2880 H 19 charge 0.2878 p4/pu5h2onh3 Charge partitioning by Hirshfeld method: Pu 1 charge spin 1.2683 4.4313 O 2 charge spin -0.1122 -0.0602 O 3 charge spin -0.1137 -0.0587 O 4 charge spin -0.1140 -0.0519 O 5 charge spin -0.1129 -0.0540 O 6 charge spin -0.1021 -0.0709 H 7 charge spin 0.2752 -0.0016 H 8 charge spin 0.2717 -0.0009 H 9 charge spin 0.2731 -0.0010 H 10 charge spin 0.2726 -0.0009 H 11 charge spin 0.2729 -0.0009 H 12 charge spin 0.2705 -0.0014 H 13 charge spin 0.2718 -0.0009 H 14 charge spin 0.2727 -0.0009 H 15 charge spin 0.2769 -0.0017 H 16 charge spin 0.2772 -0.0016 N 17 charge spin -0.0770 -0.1094 H 18 charge spin 0.2082 -0.0045 H 19 charge spin 0.2103 -0.0043 H 20 charge spin 0.2109 -0.0057 p4/pu6h2o Charge partitioning by Hirshfeld method: Pu 1 charge spin 1.2960 4.4998 O 2 charge spin -0.1012 -0.0805 O 3 charge spin -0.1018 -0.0791 O 4 charge spin -0.1018 -0.0791 O 5 charge spin -0.1015 -0.0799 O 6 charge spin -0.1015 -0.0797 O 7 charge spin -0.1013 -0.0806 H 8 charge spin 0.2760 -0.0018 H 9 charge spin 0.2761 -0.0016 H 10 charge spin 0.2761 -0.0017 H 11 charge spin 0.2761 -0.0018 H 12 charge spin 0.2760 -0.0018 H 13 charge spin 0.2761 -0.0016 H 14 charge spin 0.2761 -0.0017 H 15 charge spin 0.2761 -0.0018 H 16 charge spin 0.2760 -0.0018 H 17 charge spin 0.2764 -0.0017 H 18 charge spin 0.2760 -0.0018 H 19 charge spin 0.2764 -0.0017 p4/th5h2onh3 Charge partitioning by Hirshfeld method: Th 1 charge spin 1.3558 0.0000 O 2 charge spin -0.1191 0.0000 O 3 charge spin -0.1190 0.0000 O 4 charge spin -0.1185 0.0000 O 5 charge spin -0.1183 0.0000 O 6 charge spin -0.1208 0.0000 H 7 charge spin 0.2759 0.0000 H 8 charge spin 0.2747 0.0000 H 9 charge spin 0.2756 0.0000 H 10 charge spin 0.2755 0.0000 H 11 charge spin 0.2760 0.0000 H 12 charge spin 0.2750 0.0000 H 13 charge spin 0.2748 0.0000 H 14 charge spin 0.2753 0.0000 H 15 charge spin 0.2737 0.0000 H 16 charge spin 0.2741 0.0000 N 17 charge spin -0.1208 0.0000 H 18 charge spin 0.2037 0.0000 H 19 charge spin 0.2032 0.0000 H 20 charge spin 0.2030 0.0000 p4/th6h2o Charge partitioning by Hirshfeld method: Th 1 charge spin 1.3671 0.0000 O 2 charge spin -0.1157 0.0000 O 3 charge spin -0.1157 0.0000 O 4 charge spin -0.1156 0.0000 O 5 charge spin -0.1157 0.0000 O 6 charge spin -0.1157 0.0000 O 7 charge spin -0.1157 0.0000 H 8 charge spin 0.2772 0.0000 H 9 charge spin 0.2774 0.0000 H 10 charge spin 0.2772 0.0000 H 11 charge spin 0.2774 0.0000 H 12 charge spin 0.2772 0.0000 H 13 charge spin 0.2774 0.0000 H 14 charge spin 0.2772 0.0000 H 15 charge spin 0.2774 0.0000 H 16 charge spin 0.2770 0.0000 H 17 charge spin 0.2776 0.0000 H 18 charge spin 0.2770 0.0000 H 19 charge spin 0.2775 0.0000 p4/u5h2onh3 Charge partitioning by Hirshfeld method: U 1 charge 1.2254 O 2 charge -0.1106 O 3 charge -0.1105 O 4 charge -0.1101 O 5 charge -0.1098 O 6 charge -0.1072 H 7 charge 0.2799 H 8 charge 0.2779 H 9 charge 0.2792 H 10 charge 0.2791 H 11 charge 0.2798 H 12 charge 0.2784 H 13 charge 0.2786 H 14 charge 0.2790 H 15 charge 0.2800 H 16 charge 0.2805 N 17 charge -0.0987 H 18 charge 0.2095 H 19 charge 0.2090 H 20 charge 0.2104 p4/u6h2o Charge partitioning by Hirshfeld method: U 1 charge 1.2506 O 2 charge -0.1051 O 3 charge -0.1050 O 4 charge -0.1050 O 5 charge -0.1050 O 6 charge -0.1050 O 7 charge -0.1051 H 8 charge 0.2816 H 9 charge 0.2818 H 10 charge 0.2815 H 11 charge 0.2817 H 12 charge 0.2816 H 13 charge 0.2818 H 14 charge 0.2816 H 15 charge 0.2817 H 16 charge 0.2813 H 17 charge 0.2820 H 18 charge 0.2813 H 19 charge 0.2819 p4/zr5h2onh3 Charge partitioning by Hirshfeld method: Zr 1 charge 1.1376 O 2 charge -0.1004 O 3 charge -0.1003 O 4 charge -0.1013 O 5 charge -0.1028 O 6 charge -0.1070 H 7 charge 0.2884 H 8 charge 0.2859 H 9 charge 0.2859 H 10 charge 0.2859 H 11 charge 0.2885 H 12 charge 0.2864 H 13 charge 0.2858 H 14 charge 0.2860 H 15 charge 0.2819 H 16 charge 0.2829 N 17 charge -0.1154 H 18 charge 0.2103 H 19 charge 0.2109 H 20 charge 0.2107 p4/zr6h2o Charge partitioning by Hirshfeld method: Zr 1 charge 1.1432 O 2 charge -0.0995 O 3 charge -0.0996 O 4 charge -0.0995 O 5 charge -0.0995 O 6 charge -0.0996 O 7 charge -0.0995 H 8 charge 0.2877 H 9 charge 0.2879 H 10 charge 0.2877 H 11 charge 0.2880 H 12 charge 0.2878 H 13 charge 0.2879 H 14 charge 0.2878 H 15 charge 0.2880 H 16 charge 0.2875 H 17 charge 0.2882 H 18 charge 0.2875 H 19 charge 0.2882