! Important: order = neutrals, mantles ($), cores (#), ions >0, ions <0 ! Composition: (H)(C)(N)(O)(He)(+)(#)(Mg)(S)(Si)(-)(Fe) ! Name, composition, initial density(cm-3), formation enthalpy (kCal/mol) 1 H 01000000000000 0.0D+00 51.634 ! 2 D 00000000000010 0.0D+00 52.535 4 H1H 02000000000000 2.500D-01 0.000 para-H2 ! 5 HH 02000000000000 2.500D-01 0.339 ortho-H2 ! 6 HD 01000000000010 0.0D+00 0.079 ! 7 D1D 00000000000020 0.0D+00 0.171 para-D2 ! 8 DD 00000000000020 0.0D+00 0.000 ortho-D2 ! 9 He 00000010000000 1.000D-01 0.000 10 C 00010000000000 0.0D+00 169.980 11 CH 01010000000000 0.0D+00 141.600 12 CH2 02010000000000 0.0D+00 93.900 13 CH3 03010000000000 0.0D+00 34.800 14 CH4 04010000000000 0.0D+00 -15.970 15 O 00000100000000 1.240D-05 58.980 16 O2 00000200000000 0.0D+00 0.000 17 OH 01000100000000 0.0D+00 9.250 18 OD 00000100000010 0.0D+00 9.250 19 H2O 02000100000000 0.0D+00 -57.100 20 HDO 01000100000010 0.0D+00 -57.100 21 D2O 00000100000020 0.0D+00 -57.100 22 CO 00010100000000 0.0D+00 -27.200 23 CO2 00010200000000 0.0D+00 -93.965 24 C2 00020000000000 0.0D+00 198.200 25 C2H 01020000000000 0.0D+00 113.300 26 C2H2 02020000000000 0.0D+00 56.320 27 C3 00030000000000 0.0D+00 194.000 28 C3H 01030000000000 0.0D+00 177.000 29 C3H2 02030000000000 0.0D+00 114.000 30 CH3OH 04010100000000 0.0D+00 -99.999 31 H2CO 02010100000000 0.0D+00 -99.999 32 HCO2H 02010200000000 0.0D+00 -99.999 33 N 00001000000000 6.390D-05 112.530 34 NH 01001000000000 0.0D+00 90.000 35 ND 00001000000010 0.0D+00 90.000 36 NH2 02001000000000 0.0D+00 46.200 para-NH2 ! 37 NHH 02001000000000 0.0D+00 46.200 ortho-NH2 ! 38 NHD 01001000000010 0.0D+00 46.200 39 ND2 00001000000020 0.0D+00 46.200 40 NH3 03001000000000 0.0D+00 -9.299 para-NH3 ! 41 NH2H 03001000000000 0.0D+00 -9.299 ortho-NH3 ! 42 NH2D 02001000000010 0.0D+00 -9.299 43 NHD2 01001000000020 0.0D+00 -9.299 44 ND3 00001000000030 0.0D+00 -9.299 45 CN 00011000000000 0.0D+00 103.200 46 HCN 01011000000000 0.0D+00 32.390 47 HNC 01011000000000 0.0D+00 48.000 48 N2 00002000000000 0.0D+00 0.000 49 NO 00001100000000 0.0D+00 21.460 50 S 00000000010000 0.0D+00 65.600 51 SH 01000000010000 0.0D+00 32.600 52 H2S 02000000010000 0.0D+00 -4.230 53 CS 00010000010000 0.0D+00 63.000 54 SO 00000100010000 0.0D+00 1.200 55 SO2 00000200010000 0.0D+00 -70.300 56 OCS 00010100010000 0.0D+00 -34.000 57 Mg 00000000100000 0.0D+00 35.000 58 Fe 00000000000010 0.0D+00 98.700 59 C54H18 18540000000000 0.0D+00 -99.999 PAH/nH =1(-16) ! 60 Gr 00600000000000 0.0D+00 -99.999 61 H2O* 02000100000001 0.0D+00 H2O*/nH =1.03(-4) ! 62 HDO* 01000100000011 0.0D+00 63 D2O* 00000100000021 0.0D+00 64 O2* 00000200000001 0.0D+00 65 CO* 00010100000001 0.0D+00 CO*/nH =8.27(-6) ! 66 CO2* 00010200000001 0.0D+00 CO2*/nH =1.34(-5) ! 67 CH4* 04010000000001 0.0D+00 CH4*/nH =1.55(-6) ! 68 NH3* 03001000000001 0.0D+00 NH3*/nH =1.55(-5) ! 69 NH2D* 02001000000011 0.0D+00 ! 70 NHD2* 01001000000021 0.0D+00 ! 71 ND3* 00001000000031 0.0D+00 ! 72 N2* 00002000000001 0.0D+00 ! 73 N* 00001000000001 0.0D+00 ! 74 CH3OH* 04010100000001 0.0D+00 CH3OH*/nH =1.86(-5) ! 75 H2CO* 02010100000001 0.0D+00 H2CO*/nH =6.20(-6) ! 76 HCO2H* 02010200000001 0.0D+00 HCO2H*/nH =7.24(-6) ! 77 OCS* 00010100010001 0.0D+00 OCS*/nH =2.07(-7) ! 78 H2S* 02000000010001 0.0D+00 H2S*/nH =1.78(-5) ! 79 Fe* 00000000000011 0.0D+00 ! 80 O** 00000100000002 1.407D-04 Core 4*3.50(-5)! 81 Si** 00000000001002 3.386D-05 Core 3.370(-5) ! 82 Mg** 00000000100002 3.718D-05 Core 3.700(-5) ! 83 Fe** 00000000000012 3.245D-05 Core 3.230(-5) ! 84 C** 00010000000002 2.181D-04 Core 1.630(-4) ! 85 H+ 01000001000000 0.0D+00 365.200 ! 86 D+ 00000000000011 0.0D+00 366.200 ! 87 HH+ 02000000000001 0.0D+00 355.866 ortho-H2+ ! 88 H2+ 02000000000001 0.0D+00 355.700 para-H2+ ! 89 HD+ 01000000000011 0.0D+00 356.238 ! 90 DD+ 00000000000021 0.0D+00 356.200 ortho-D2+ ! 91 D2+ 00000000000021 0.0D+00 356.280 para-D2+ ! 92 H3+ 03000001000000 0.0D+00 265.000 para-H3+ ! 93 H2H+ 03000001000000 0.0D+00 265.065 ortho-H3+ ! 94 H2D+ 02000000000011 0.0D+00 264.600 para-H2D+ ! 95 HHD+ 02000000000011 0.0D+00 264.772 ortho-H2D+ ! 96 HD2+ 01000000000021 0.0D+00 264.400 para-HD2+ ! 97 HDD+ 01000000000021 0.0D+00 264.300 ortho-HD2+ ! 98 D3+ 00000000000031 0.0D+00 263.990 meta-D3+ ! 99 D2D+ 00000000000031 0.0D+00 263.900 ortho-D3+ ! 100 He+ 00000011000000 0.0D+00 567.000 101 C+ 00010001000000 8.270D-05 429.700 102 CH+ 01010001000000 0.0D+00 387.000 103 CH2+ 02010001000000 0.0D+00 331.000 104 CH3+ 03010001000000 0.0D+00 262.000 105 CH4+ 04010001000000 0.0D+00 272.000 106 CH5+ 05010001000000 0.0D+00 216.000 107 O+ 00000101000000 0.0D+00 373.000 108 O2+ 00000201000000 0.0D+00 278.400 109 OH+ 01000101000000 0.0D+00 309.310 110 OD+ 00000101000010 0.0D+00 309.310 111 H2O+ 02000101000000 0.0D+00 233.700 112 HDO+ 01000101000010 0.0D+00 233.700 113 D2O+ 00000101000020 0.0D+00 233.700 114 H3O+ 03000101000000 0.0D+00 143.000 115 D3O+ 00000101000030 0.0D+00 143.000 116 H2DO+ 02000101000010 0.0D+00 143.000 117 HD2O+ 01000101000020 0.0D+00 143.000 118 CO+ 00010101000000 0.0D+00 295.970 119 HCO+ 01010101000000 0.0D+00 197.300 120 DCO+ 00010101000010 0.0D+00 197.300 121 HCO2+ 01010201000000 0.0D+00 141.000 122 DCO2+ 00010201000010 0.0D+00 141.000 123 C2+ 00020001000000 0.0D+00 476.000 124 C2H+ 01020001000000 0.0D+00 404.000 125 C2H2+ 02020001000000 0.0D+00 317.500 126 C2H3+ 03020001000000 0.0D+00 267.900 127 C3+ 00030001000000 0.0D+00 479.000 128 C3H+ 01030001000000 0.0D+00 381.000 129 C3H2+ 02030001000000 0.0D+00 330.000 130 C3H3+ 03030001000000 0.0D+00 282.000 131 N+ 00001001000000 0.0D+00 447.690 132 NH+ 01001001000000 0.0D+00 401.100 133 ND+ 00001001000010 0.0D+00 401.100 134 NH2+ 02001001000000 0.0D+00 302.700 para-NH2+ ! 135 NHH+ 02001001000000 0.0D+00 302.700 ortho-NH2+ ! 136 NHD+ 01001001000010 0.0D+00 302.700 ! 137 ND2+ 00001001000020 0.0D+00 302.700 ! 138 NH3+ 03001001000000 0.0D+00 224.900 para-NH3+ ! 139 NH2H+ 03001001000000 0.0D+00 224.900 ortho-NH3+ ! 140 NH2D+ 02001001000010 0.0D+00 224.900 ! 141 NHD2+ 01001001000020 0.0D+00 224.900 ! 142 ND3+ 00001001000030 0.0D+00 224.900 ! 143 NH4+ 04001001000000 0.0D+00 151.000 * I = 0 ! 144 NH3H+ 04001001000000 0.0D+00 151.000 * I = 1 ! 145 NH2HH+ 04001001000000 0.0D+00 151.000 * I = 2 ! 146 NH3D+ 03001001000010 0.0D+00 151.000 * ! 147 NH2D2+ 02001001000020 0.0D+00 151.000 * I = 2 ! 148 NHD3+ 01001001000030 0.0D+00 151.000 149 ND4+ 00001001000040 0.0D+00 151.000 150 CN+ 00011001000000 0.0D+00 429.300 151 C2N+ 00021001000000 0.0D+00 410.000 152 HCN+ 01011001000000 0.0D+00 346.000 153 H2CN+ 02011001000000 0.0D+00 226.000 154 H2NC+ 02011001000000 0.0D+00 265.000 155 N2+ 00002001000000 0.0D+00 359.298 156 N2H+ 01002001000000 0.0D+00 247.500 157 N2D+ 01002000000010 0.0D+00 247.500 158 NO+ 00001101000000 0.0D+00 235.330 159 HNO+ 01001101000000 0.0D+00 256.800 160 S+ 00000001010000 8.000D-08 304.000 161 SH+ 01000001010000 0.0D+00 271.800 162 SD+ 00000001010010 0.0D+00 271.800 163 H2S+ 02000001010000 0.0D+00 237.000 164 H3S+ 03000001010000 0.0D+00 190.000 165 CS+ 00010001010000 0.0D+00 324.000 166 HCS+ 01010001010000 0.0D+00 243.000 167 SO+ 00000101010000 0.0D+00 239.200 168 HSO+ 01000101010000 0.0D+00 210.000 169 HSO2+ 01000201010000 0.0D+00 143.000 170 HOCS+ 01010101010000 0.0D+00 181.000 171 Fe+ 00000001000010 1.500D-09 280.240 172 C4H+ 01040001000000 0.0D+00 -99.999 173 C6H+ 01060001000000 0.0D+00 -99.999 174 C54H18+ 18540001000000 0.0D+00 -99.999 175 Gr+ 00600001000000 0.0D+00 -99.999 176 C54H18- 18540000000100 0.0D+00 -99.999 177 Gr- 00600000000100 0.0D+00 -99.999