Supplementary Material (ESI) for PCCP This journal is © The Owner Societies 2001 The following xyz co-ordinate sets are in XMOL- or MOLDEN-readable format: :::::::::::::: methane + NO2 --> trans-HONO :::::::::::::: 8 ch4onots.log H 2.700643 -0.117262 0.906760 C 2.213068 -0.443270 0.000000 H 2.700643 -0.117262 -0.906760 H 1.124420 0.174125 0.000000 H 1.927592 -1.484585 0.000000 O 0.000000 0.724535 0.000000 N -0.858820 -0.305354 0.000000 O -1.964996 0.068224 0.000000 :::::::::::::: ethane + NO2 --> trans-HONO :::::::::::::: 11 c2h6onots.log H -2.037252 -0.877070 -1.235665 C -2.112309 -0.753986 -0.160551 H -3.150480 -0.925904 0.120148 C -1.685525 0.620161 0.267544 H -1.510040 -1.519438 0.316362 H -2.157388 1.439048 -0.262283 H -0.504880 0.767176 -0.043825 H -1.675779 0.786353 1.337608 O 0.754173 0.805750 -0.349401 N 1.239160 -0.293273 0.225838 O 2.389416 -0.407539 0.042504 :::::::::::::: propane + NO2 --> trans-HONO :::::::::::::: 14 me2ch2onots.log C 1.490367 -0.796312 1.278205 C 1.490367 -0.000408 0.000000 C 1.490367 -0.796312 -1.278205 H 2.222158 0.802550 0.000000 H 0.460198 0.637687 0.000000 H 2.408431 -1.377665 1.354763 H 0.656273 -1.490691 1.304253 H 1.430703 -0.153802 2.150022 H 2.408431 -1.377665 -1.354763 H 1.430703 -0.153802 -2.150022 H 0.656273 -1.490691 -1.304253 O -0.756556 1.196690 0.000000 N -1.559178 0.143821 0.000000 O -2.691636 0.447751 0.000000 :::::::::::::: isobutane + NO2 --> trans-HONO :::::::::::::: 17 me3chonots.log H 0.087554 0.435191 0.000000 C 1.146196 -0.121957 0.000000 C 1.146196 -0.947257 1.266162 C 2.150741 1.008760 0.000000 C 1.146196 -0.947257 -1.266162 H 0.326199 -1.657774 -1.272219 H 2.076358 -1.509981 -1.340805 H 1.065240 -0.320633 -2.148519 H 0.326199 -1.657774 1.272219 H 1.065240 -0.320633 2.148519 H 2.076358 -1.509981 1.340805 H 2.044690 1.634155 0.880460 H 2.044690 1.634155 -0.880460 H 3.162199 0.602915 0.000000 O -1.177714 0.982724 0.000000 N -1.949609 -0.085854 0.000000 O -3.092716 0.181975 0.000000 :::::::::::::: benzene + NO2 --> trans-HONO :::::::::::::: 15 c6h6onots.log H 1.041259 -0.338741 0.000000 C 0.000000 0.392060 0.000000 C -2.192209 1.989824 0.000000 C -0.517149 0.766784 1.214446 C -0.517149 0.766784 -1.214446 C -1.638234 1.585369 -1.202997 C -1.638234 1.585369 1.202997 H -0.072680 0.442504 2.138447 H -0.072680 0.442504 -2.138447 H -2.074523 1.903318 -2.134240 H -2.074523 1.903318 2.134240 H -3.061799 2.623807 0.000000 O 2.009429 -1.060572 0.000000 N 1.497210 -2.308456 0.000000 O 2.347112 -3.106260 0.000000 :::::::::::::: methane + NO2 --> cis-HONO :::::::::::::: 8 ch4onocists.log H -0.723993 2.601236 0.000000 C -1.127914 1.599691 0.000000 H -1.631083 1.306984 0.907768 H 0.000000 0.867527 0.000000 H -1.631083 1.306984 -0.907768 O 1.023419 0.259015 0.000000 N 0.770596 -1.002495 0.000000 O -0.353485 -1.341941 0.000000 :::::::::::::: ethane + NO2 --> cis-HONO :::::::::::::: 11 c2h6onocists.log H -2.066483 0.005603 -1.406831 C -2.027358 -0.448677 -0.422266 H -3.052903 -0.660174 -0.119328 C -1.375874 0.455592 0.579167 H -1.502728 -1.394193 -0.496484 H -1.764764 1.465034 0.633478 H -0.156748 0.711821 0.151086 H -1.191485 0.025079 1.553511 O 0.952777 0.996245 -0.286087 N 1.733089 -0.015746 -0.178546 O 1.300082 -1.006799 0.285210 :::::::::::::: propane + NO2 --> cis-HONO :::::::::::::: 14 me2ch2onocists.log C 1.306550 -0.784775 1.281760 C 1.306550 -0.000657 0.000000 C 1.306550 -0.784775 -1.281760 H 2.008106 0.828461 0.000000 H 0.210853 0.694900 0.000000 H 2.248155 -1.325549 1.382131 H 0.500558 -1.509954 1.295808 H 1.206699 -0.138676 2.147612 H 2.248155 -1.325549 -1.382131 H 1.206699 -0.138676 -2.147612 H 0.500558 -1.509954 -1.295808 O -0.789130 1.458677 0.000000 N -1.867037 0.772200 0.000000 O -1.783173 -0.403572 0.000000 :::::::::::::: isobutane + NO2 --> cis-HONO :::::::::::::: 17 me3chonocists.log H 0.171255 0.471669 -0.000048 C -1.000162 -0.051155 -0.000025 C -1.050916 -0.862887 -1.269876 C -1.884354 1.171403 -0.000175 C -1.050985 -0.862623 1.269993 H -0.308729 -1.652087 1.262992 H -2.035178 -1.322487 1.369840 H -0.889020 -0.242114 2.145812 H -0.308656 -1.652346 -1.262671 H -0.888907 -0.242560 -2.145816 H -2.035101 -1.322775 -1.369679 H -1.718467 1.783240 -0.880827 H -1.718521 1.783417 0.880365 H -2.931483 0.866028 -0.000176 O 1.265700 1.142617 -0.000095 N 2.268066 0.355206 0.000027 O 2.072405 -0.808224 0.000160 :::::::::::::: benzene + NO2 --> cis-HONO :::::::::::::: 15 c6h6onocists.log H 1.166482 -0.595890 0.000001 C -0.159755 -0.242765 0.000000 C -2.813808 0.299038 0.000000 C -0.536070 1.076303 0.000001 C -1.025289 -1.306881 0.000000 C -2.383820 -1.017158 -0.000001 C -1.899869 1.339616 0.000001 H 0.191858 1.865884 0.000001 H -0.672245 -2.323050 -0.000001 H -3.099062 -1.821771 -0.000001 H -2.242272 2.360338 0.000001 H -3.868091 0.515129 0.000000 O 2.234243 -1.041290 0.000001 N 3.113406 -0.094057 0.000000 O 2.720901 1.012394 -0.000002 :::::::::::::: methane + NO2 --> HNO2 :::::::::::::: 8 o2nhch3ts.log H 0.0 -0.651398 0.000000 N 0.00 0.530320 0.000000 O 0.000 1.041852 1.075446 O 0.00 1.041852 -1.075446 C 0.00 -2.122170 0.000000 H 1.055169 -2.342784 0.000000 H -0.528480 -2.327335 -0.917088 H -0.528480 -2.327335 0.917088 :::::::::::::: ethane + NO2 --> HNO2 :::::::::::::: 11 o2nhc2h5ts.log H -2.018413 0.891679 -1.036695 C -2.213725 0.422126 -0.078516 H -1.987388 1.139043 0.703502 C -1.430851 -0.840383 0.088655 H -3.282903 0.211028 -0.029750 H -0.055245 -0.426554 0.045321 H -1.441523 -1.545168 -0.731383 H -1.455150 -1.311346 1.061844 N 1.064995 0.018469 0.008080 O 1.944463 -0.780307 -0.076270 O 1.137177 1.208003 0.059991 :::::::::::::: propane + NO2 --> HNO2 :::::::::::::: 14 o2nhme2chts.log H -1.189780 -1.534933 1.290829 C -0.113980 -1.684509 1.287534 H 0.305623 -1.164106 2.141685 C 0.498823 -1.222077 0.000000 H 0.066983 -2.751260 1.428815 H 0.256924 0.168349 0.000000 C -0.113980 -1.684509 -1.287534 H 1.582878 -1.199062 0.000000 N -0.000992 1.365690 0.000000 O -0.113980 1.869878 1.074966 O -0.113980 1.869878 -1.074966 H 0.305623 -1.164106 -2.141685 H -1.189780 -1.534933 -1.290829 H 0.066983 -2.751260 -1.428815 :::::::::::::: isobutane + NO2 --> HNO2 :::::::::::::: 17 o2nhme3cts.log C -0.377746 -1.505017 1.270816 H -0.044939 0.322407 0.000000 C 0.272874 -1.030855 0.000000 C -0.377746 -1.505017 -1.270816 C 1.776434 -1.013327 0.000000 N -0.377746 1.519360 0.000000 O 0.513797 2.311608 0.000000 O -1.553608 1.723257 0.000000 H -1.445456 -1.309706 -1.267827 H -0.240360 -2.582276 -1.380314 H 0.056976 -1.031017 -2.145408 H -1.445456 -1.309706 1.267827 H 0.056976 -1.031017 2.145408 H -0.240360 -2.582276 1.380314 H 2.160591 -2.035384 0.000000 H 2.170922 -0.515084 0.879671 H 2.170922 -0.515084 -0.879671 :::::::::::::: benzene + NO2 --> HNO2 :::::::::::::: 15 o2nhc6h5ts.log H -0.010237 -1.322996 0.000000 H -2.116404 2.794259 0.000000 H 0.027566 3.997364 0.000000 C 0.000000 0.224942 0.000000 N -0.015888 -2.455065 0.000000 C 0.019729 2.921296 0.000000 C -1.214520 0.856115 0.000000 C 1.223603 0.838313 0.000000 C 1.219359 2.228431 0.000000 C -1.189892 2.246010 0.000000 H -2.141756 0.310334 0.000000 H 2.142711 0.278944 0.000000 H 2.153803 2.763043 0.000000 O 1.057451 -2.975615 0.000000 O -1.094219 -2.965152 0.000000