Cartesian Coordinates for each stationary point along the reaction II: TiH2 + SiH4 + C2H4 Point a: Ti 22.0 0.00534 0.00000 0.00050 H 1.0 -0.12771 0.00000 1.86208 H 1.0 0.22164 0.00000 -1.85324 H 1.0 0.22164 0.00000 -1.85324 Point b: C 6.0 0.00000 0.00000 0.66763 C 6.0 0.00000 0.00000 -0.66763 H 1.0 0.00000 0.92079 1.23332 H 1.0 0.00000 -0.92080 1.23329 H 1.0 0.00000 0.92079 -1.23332 H 1.0 0.00000 -0.92080 -1.23329 Point c: Si 14.0 -0.01229 0.23776 0.10182 H 1.0 0.83374 1.10056 0.92945 Cl 17.0 -1.13657 -0.97774 1.31296 Cl 17.0 -1.25299 1.39974 -1.04656 Cl 17.0 1.17243 -0.91238 -1.11553 Point d: Ti 22.0 0.00006 0.75244 -0.00003 C 6.0 0.74254 -1.15250 0.00010 C 6.0 -0.74310 -1.15239 -0.00002 H 1.0 0.00215 1.58254 1.53396 H 1.0 0.00036 1.58374 -1.53351 H 1.0 1.24605 -1.46977 -0.91057 H 1.0 1.24593 -1.46927 0.91101 H 1.0 -1.24654 -1.47025 0.91046 H 1.0 -1.24616 -1.46975 -0.91092 H 1.0 -1.24616 -1.46975 -0.91092 Point d': Si 14.0 -0.06888 -1.45594 1.62863 H 1.0 0.90471 -1.98251 2.57435 Cl 17.0 -1.27516 -2.94783 0.91955 Cl 17.0 -1.18898 0.08280 2.33563 Cl 17.0 0.97906 -0.77371 -0.10351 Ti 22.0 2.86347 0.70873 0.96967 H 1.0 2.26279 0.29541 2.63533 H 1.0 4.21994 1.69906 0.27382 Point e: C 6.0 -3.07200 -0.20051 0.10894 C 6.0 -1.99062 0.43682 0.88915 Ti 22.0 -1.27970 -1.09680 -0.30909 Si 14.0 1.45240 -0.14649 1.47620 H 1.0 -3.78882 -0.81859 0.64568 H 1.0 -3.50432 0.36166 -0.71662 H 1.0 -1.68711 1.44016 0.59816 H 1.0 -1.98670 0.27849 1.96464 H 1.0 -1.03137 -2.66197 0.42125 H 1.0 -0.57351 -0.62287 -1.83183 H 1.0 0.71234 -0.75906 0.35403 Cl 17.0 1.39030 1.88591 1.31201 Cl 17.0 3.37257 -0.81556 1.26777 Cl 17.0 0.67809 -0.76756 3.25729 Point i: C 6.0 -0.11724 -0.17349 -0.03912 C 6.0 -0.04897 0.18845 1.42051 Ti 22.0 1.93840 0.02255 -0.02548 Si 14.0 1.48128 -0.45387 2.48602 H 1.0 -0.51771 -1.15509 -0.27375 H 1.0 -0.50755 0.61211 -0.68459 H 1.0 -0.70549 -0.47571 2.00055 H 1.0 -0.28343 1.21832 1.66312 H 1.0 1.74677 -1.38923 1.08623 H 1.0 2.49748 -0.37402 -1.62265 H 1.0 1.68370 1.69274 0.14608 Cl 17.0 1.39189 -2.29278 3.43578 Cl 17.0 1.22372 0.82421 4.13596 Cl 17.0 3.48764 0.28704 1.93692 Point k: C 6.0 -1.30965 1.71473 0.52557 C 6.0 -0.21767 1.70157 1.60763 Ti 22.0 -2.03525 -0.18007 0.03471 Si 14.0 1.33854 0.93571 0.92822 H 1.0 -0.98678 2.23298 -0.38479 H 1.0 -2.21081 2.22470 0.88942 H 1.0 0.02184 2.70301 1.97865 H 1.0 -0.51920 1.10870 2.47596 H 1.0 -1.94590 -0.68589 -1.59996 H 1.0 -3.72740 0.06856 0.07330 H 1.0 -1.91402 -1.30265 1.32965 Cl 17.0 0.71173 -0.75243 -0.15810 Cl 17.0 2.66826 0.31307 2.35665 Cl 17.0 2.28613 2.17659 -0.40310 Point l: C 6.0 -1.31272 1.86278 0.34717 C 6.0 -0.25699 1.79850 1.47311 Ti 22.0 -1.93316 -0.35288 0.19748 Si 14.0 1.30602 0.98746 0.87682 H 1.0 -0.88488 1.92795 -0.66077 H 1.0 -1.87818 2.78978 0.46542 H 1.0 0.00306 2.79240 1.84717 H 1.0 -0.63258 1.23365 2.33371 H 1.0 -2.73058 -0.87342 -1.30169 H 1.0 -2.45708 1.22731 0.55599 H 1.0 -1.96026 -1.17915 1.77292 Cl 17.0 0.64124 -0.63243 -0.30603 Cl 17.0 2.49004 0.22544 2.35831 Cl 17.0 2.41421 2.21025 -0.33850 Point n: C 6.0 -1.38645 1.86163 1.23182 C 6.0 -0.01726 1.90482 1.92068 Ti 22.0 -1.88328 -0.19186 -0.49871 Si 14.0 1.32123 0.93625 1.04343 H 1.0 -1.32421 2.02769 0.14852 H 1.0 -2.03955 2.64630 1.60954 H 1.0 0.35056 2.93152 1.97731 H 1.0 -0.09253 1.53548 2.94444 H 1.0 -1.71295 0.59498 -2.15684 H 1.0 -1.91088 0.92792 1.46639 H 1.0 -3.03941 -1.15906 0.55987 Cl 17.0 0.52623 -0.90280 0.39764 Cl 17.0 2.90746 0.52062 2.26878 Cl 17.0 1.95208 1.92404 -0.63375 Point o: C 6.0 -1.93251 -0.27912 0.20303 C 6.0 -0.92943 0.77351 0.68441 Si 14.0 0.84317 0.19483 0.63693 Cl 17.0 2.10593 1.68248 1.30211 Cl 17.0 1.09415 -1.46320 1.83759 Cl 17.0 1.38576 -0.31319 -1.28689 H 1.0 -2.94731 0.11191 0.25124 H 1.0 -1.73527 -0.56964 -0.82729 H 1.0 -1.89030 -1.17509 0.81973 H 1.0 -1.13945 1.07234 1.71337 H 1.0 -0.98596 1.67627 0.07285 Cartesian Coordinates for each stationary point along the reaction III: TiCl2+ SiCl3H + C2H4 Point a: Ti 22.0 0.00000 0.00000 0.00000 Cl 17.0 0.00000 0.00000 -2.30481 Cl 17.0 0.00000 0.00000 2.30481 Points b and c: same as reaction II Point d: Ti 22.0 -0.35268 0.55413 0.11218 C 6.0 0.59426 -1.25311 0.08911 C 6.0 -0.87976 -1.41157 -0.03471 Cl 17.0 -0.61268 1.37473 2.16199 Cl 17.0 -0.29905 1.59111 -1.85368 H 1.0 1.19683 -1.46253 -0.79064 H 1.0 1.05469 -1.55962 1.02451 H 1.0 -1.41296 -1.82534 0.81703 H 1.0 -1.27095 -1.72750 -0.99809 Point d': Si 14.0 -0.12410 -1.61285 1.55149 H 1.0 1.01897 -1.75245 2.45042 Cl 17.0 -0.63914 -3.40625 0.72606 Cl 17.0 -1.71875 -0.74067 2.46205 Cl 17.0 0.48816 -0.36144 -0.03363 Ti 22.0 2.65739 0.82309 0.92011 Cl 17.0 1.72388 1.64867 2.86857 Cl 17.0 4.36771 -0.03160 -0.36107 Point e: C 6.0 -2.36859 0.05988 -0.33220 C 6.0 -1.39767 0.56628 0.65366 Ti 22.0 -0.48768 -0.63692 -0.76586 Si 14.0 2.05543 0.27213 1.32990 H 1.0 -3.07011 -0.70579 -0.01283 H 1.0 -2.77072 0.75826 -1.06081 H 1.0 -1.14647 1.62279 0.61390 H 1.0 -1.44998 0.16571 1.66240 Cl 17.0 -0.34928 -2.79453 -0.23783 Cl 17.0 0.31916 0.44117 -2.53775 H 1.0 1.37712 -0.34758 0.17210 Cl 17.0 1.84486 2.29685 1.23775 Cl 17.0 4.01704 -0.25617 1.13254 Cl 17.0 1.28037 -0.47946 3.05774 Point h: C 6.0 0.05727 0.28622 -0.00026 C 6.0 0.02531 -0.08685 1.40503 Ti 22.0 2.07181 -0.08333 0.33742 Si 14.0 1.80199 0.08318 2.94774 H 1.0 -0.32574 -0.41092 -0.73806 H 1.0 -0.09592 1.33613 -0.23870 H 1.0 -0.32238 -1.09084 1.62889 H 1.0 -0.39663 0.66444 2.05820 H 1.0 2.82176 -0.52696 1.84090 Cl 17.0 2.24247 -2.15315 -0.34083 Cl 17.0 3.31144 1.26423 -0.87918 Cl 17.0 3.43068 -0.30411 4.21476 Cl 17.0 0.30506 -0.27064 4.35789 Cl 17.0 2.03515 2.09938 2.38141 Point i: C 6.0 -0.09556 0.44339 -0.09407 C 6.0 0.02572 0.65075 1.38392 Ti 22.0 1.98593 0.57074 -0.01790 Si 14.0 1.44441 -0.36820 2.33078 H 1.0 -0.51590 -0.50617 -0.40868 H 1.0 -0.47534 1.29322 -0.65651 H 1.0 -0.69532 0.02001 1.92456 H 1.0 -0.06199 1.67157 1.74388 H 1.0 1.64764 -1.01125 0.77415 Cl 17.0 2.82401 -0.38010 -1.80273 Cl 17.0 2.14744 2.79120 -0.04783 Cl 17.0 1.10512 -2.33336 2.87367 Cl 17.0 1.22900 0.58636 4.18796 Cl 17.0 3.50281 0.26847 1.96306 Point k: C 6.0 -1.01178 0.79482 0.57673 C 6.0 0.20754 0.81675 1.49283 Ti 22.0 -1.89040 -0.90022 -0.18861 Si 14.0 1.75859 0.27671 0.60044 H 1.0 -0.92811 1.49174 -0.26491 H 1.0 -1.93489 1.05499 1.12994 H 1.0 0.38741 1.81790 1.89750 H 1.0 0.07352 0.14327 2.34243 Cl 17.0 -1.46207 -1.20145 -2.31707 H 1.0 -3.51770 -0.41720 -0.21022 Cl 17.0 -1.88165 -2.47109 1.34215 Cl 17.0 1.50510 -1.66363 -0.06051 Cl 17.0 3.38944 0.34764 1.84840 Cl 17.0 2.09681 1.47850 -1.03361 Point l: C 6.0 -1.02175 1.06096 -0.00541 C 6.0 0.03785 1.18747 1.11145 Ti 22.0 -1.40476 -1.17583 -0.25220 Si 14.0 1.67053 0.47432 0.57303 H 1.0 -0.61000 1.22059 -1.00893 H 1.0 -1.73560 1.87765 0.12897 H 1.0 0.21298 2.23419 1.37796 H 1.0 -0.28664 0.68003 2.02247 Cl 17.0 -2.21797 -1.69496 -2.28322 H 1.0 -2.14276 0.26022 0.13275 Cl 17.0 -1.45993 -2.24628 1.73193 Cl 17.0 1.16981 -1.18650 -0.63990 Cl 17.0 2.85471 -0.21008 2.09003 Cl 17.0 2.72877 1.76578 -0.61521 Point n: C 6.0 -1.08658 0.97219 0.98847 C 6.0 0.32023 1.34751 1.46932 Ti 22.0 -1.39097 -1.42504 -0.24944 Si 14.0 1.71078 0.46764 0.57771 H 1.0 -1.16744 0.94585 -0.10489 H 1.0 -1.82343 1.70335 1.31619 H 1.0 0.50236 2.41375 1.31900 H 1.0 0.42211 1.15311 2.53792 Cl 17.0 -1.44333 -0.78033 -2.46142 H 1.0 -1.40977 0.03322 1.45205 Cl 17.0 -2.27215 -2.66119 1.49039 Cl 17.0 1.17159 -1.55045 0.29388 Cl 17.0 3.44890 0.47767 1.65692 Cl 17.0 2.01335 1.26518 -1.27897 Point o: Same as reaction II Cartesian Coordinates for each stationary point along the reaction IV: TiCp2+ SiCl3H + C2H4 Point a: Ti 22.0 -0.21757 0.00009 0.00000 C 6.0 0.36857 1.16509 1.83514 C 6.0 -0.94326 0.70601 2.15400 C 6.0 -0.94323 -0.70598 2.15403 C 6.0 0.36861 -1.16502 1.83521 C 6.0 1.20367 -0.00004 -1.63631 C 6.0 0.36859 1.16504 -1.83511 C 6.0 -0.94326 0.70599 -2.15395 C 6.0 -0.94322 -0.70598 -2.15404 C 6.0 0.36863 -1.16503 -1.83527 C 6.0 1.20364 -0.00002 1.63628 H 1.0 0.69554 2.19303 1.83629 H 1.0 -1.80631 1.33202 2.33054 H 1.0 -1.80627 -1.33205 2.33058 H 1.0 0.69554 -2.19299 1.83635 H 1.0 2.27587 -0.00008 -1.52349 H 1.0 0.69560 2.19302 -1.83630 H 1.0 -1.80631 1.33200 -2.33044 H 1.0 -1.80625 -1.33207 -2.33057 H 1.0 0.69555 -2.19302 -1.83642 H 1.0 2.27586 -0.00001 1.52347 Points b and c: Same as reaction II Point d: Ti 22.0 -0.04818 -0.04008 -0.09574 C 6.0 0.08129 1.64853 1.62053 C 6.0 -0.87495 0.72520 2.13126 C 6.0 -0.24878 -0.53085 2.29898 C 6.0 1.11365 -0.41588 1.89531 C 6.0 1.76096 0.33292 -1.50561 C 6.0 0.91989 1.50848 -1.55819 C 6.0 -0.30929 1.13685 -2.17509 C 6.0 -0.25332 -0.23587 -2.50615 C 6.0 1.01265 -0.74916 -2.10237 C 6.0 1.33616 0.94610 1.46688 H 1.0 -0.08212 2.70287 1.46257 H 1.0 -1.92163 0.93181 2.30787 H 1.0 -0.73713 -1.43695 2.62308 H 1.0 1.86259 -1.18815 1.98083 H 1.0 2.80462 0.31010 -1.23098 H 1.0 1.20171 2.50726 -1.26577 H 1.0 -1.16587 1.78128 -2.31534 H 1.0 -1.05921 -0.80966 -2.93956 H 1.0 1.37690 -1.74814 -2.29187 H 1.0 2.29167 1.39374 1.23985 C 6.0 -1.11848 -1.77593 -0.14935 C 6.0 -2.08990 -0.65167 -0.23786 H 1.0 -1.03594 -2.39128 -1.04312 H 1.0 -1.19406 -2.41472 0.72528 H 1.0 -2.74557 -0.50738 0.61374 H 1.0 -2.61237 -0.51657 -1.17925 Point e: Ti 22.0 -2.00438 0.22437 1.79736 C 6.0 -3.34441 0.58152 3.65661 C 6.0 -2.78355 -0.71125 3.82683 C 6.0 -1.38301 -0.55946 3.97732 C 6.0 -1.07208 0.81857 3.91423 C 6.0 -2.47828 2.16057 0.61569 C 6.0 -3.70225 1.43705 0.73709 C 6.0 -3.57618 0.23485 -0.00291 C 6.0 -2.28506 0.21343 -0.58166 C 6.0 -1.60705 1.40036 -0.21203 C 6.0 -2.28027 1.53303 3.70598 H 1.0 -4.39277 0.80854 3.54684 H 1.0 -3.31981 -1.64713 3.81628 H 1.0 -0.66888 -1.36061 4.07851 H 1.0 -0.08162 1.23712 3.99107 H 1.0 -2.27628 3.13417 1.03482 H 1.0 -4.57531 1.76148 1.28025 H 1.0 -4.31416 -0.54972 -0.07713 H 1.0 -1.87003 -0.58569 -1.17374 H 1.0 -0.60638 1.66515 -0.51110 H 1.0 -2.38647 2.60438 3.63666 C 6.0 -0.22429 -0.89390 1.28666 C 6.0 -1.40225 -1.79835 1.31993 H 1.0 0.21906 -0.72082 0.30987 H 1.0 0.53497 -1.05111 2.04755 H 1.0 -1.43475 -2.52907 2.12298 H 1.0 -1.72320 -2.23321 0.37821 Si 14.0 1.86788 2.20861 1.56515 H 1.0 0.42043 2.29801 1.74296 Cl 17.0 2.68630 0.98053 2.98931 Cl 17.0 2.66626 4.09433 1.77642 Cl 17.0 2.31118 1.50604 -0.30950 Point k: Ti 22.0 -1.84123 -0.57754 -1.24471 C 6.0 -1.67910 -0.15563 -3.59344 C 6.0 -0.94324 0.85728 -2.92465 C 6.0 0.14681 0.25151 -2.25691 C 6.0 0.07028 -1.14747 -2.47642 C 6.0 -1.05392 -1.39450 -3.31540 C 6.0 -1.68338 -2.82790 -0.50686 C 6.0 -2.90376 -2.68540 -1.21990 C 6.0 -3.73971 -1.79576 -0.49567 C 6.0 -3.02409 -1.37886 0.65610 C 6.0 -1.75937 -2.01957 0.65191 H 1.0 -2.56156 -0.00604 -4.19350 H 1.0 -1.19721 1.90610 -2.90301 H 1.0 0.88802 0.76080 -1.66406 H 1.0 0.76923 -1.88310 -2.11144 H 1.0 -1.36788 -2.35906 -3.68168 H 1.0 -0.84653 -3.44551 -0.79330 H 1.0 -3.15898 -3.17242 -2.14778 H 1.0 -4.74259 -1.50763 -0.76132 H 1.0 -3.38255 -0.68588 1.40143 H 1.0 -0.98243 -1.91010 1.38966 C 6.0 -1.43988 1.06705 0.13410 C 6.0 -0.90869 1.03329 1.56734 Si 14.0 0.94452 0.85941 1.63492 H 1.0 -0.98166 1.90281 -0.39652 H 1.0 -2.52653 1.27367 0.15322 H 1.0 -1.12428 1.95301 2.12695 H 1.0 -1.32571 0.21375 2.15810 H 1.0 -3.32830 0.08774 -1.84009 Cl 17.0 1.62781 -0.93472 0.85621 Cl 17.0 1.61545 0.97059 3.58695 Cl 17.0 1.85806 2.36936 0.55784 Point l: C 6.0 -1.33275 1.42932 0.57876 C 6.0 -1.03008 1.27653 2.08302 Si 14.0 0.77452 1.05831 2.44121 H 1.0 -0.79342 2.29172 0.18601 H 1.0 -2.39659 1.69761 0.52764 H 1.0 -1.37648 2.15038 2.65081 H 1.0 -1.53304 0.40637 2.51049 H 1.0 -1.55300 0.69665 -0.49333 Cl 17.0 1.42515 -0.65238 1.45034 Cl 17.0 1.14445 0.78992 4.45238 Cl 17.0 1.90541 2.64625 1.77733 Ti 22.0 -0.43245 -0.55453 -0.63049 C 6.0 -0.19913 -0.35398 -2.94663 C 6.0 -0.22327 0.92883 -2.33529 C 6.0 0.93939 1.01436 -1.49221 C 6.0 1.67040 -0.20876 -1.62990 C 6.0 0.96228 -1.04630 -2.51192 C 6.0 -1.55909 -2.33921 -1.37689 C 6.0 -2.53698 -1.43875 -0.84746 C 6.0 -2.34140 -1.40504 0.56501 C 6.0 -1.25611 -2.24145 0.89354 C 6.0 -0.74054 -2.81348 -0.29912 H 1.0 -0.94611 -0.73415 -3.62532 H 1.0 -0.91594 1.72430 -2.55680 H 1.0 1.27197 1.88684 -0.95494 H 1.0 2.60322 -0.44937 -1.14562 H 1.0 1.22753 -2.06030 -2.77142 H 1.0 -1.49615 -2.67432 -2.39857 H 1.0 -3.34808 -0.97802 -1.38772 H 1.0 -2.92419 -0.82493 1.26334 H 1.0 -0.85917 -2.39098 1.88614 H 1.0 0.04892 -3.54527 -0.36639 Point n: C 6.0 -1.70879 2.59619 0.11445 C 6.0 -1.01285 2.49183 1.47282 H 1.0 -1.16473 3.25563 -0.55933 H 1.0 -2.71463 2.99676 0.23963 H 1.0 -0.96288 3.47426 1.95078 H 1.0 -1.56769 1.84258 2.15321 H 1.0 -1.81066 1.62716 -0.37583 Si 14.0 0.74633 1.86543 1.46229 Cl 17.0 0.87614 -0.17510 1.04517 Cl 17.0 1.58267 2.11923 3.32857 Cl 17.0 1.89585 2.86732 0.07989 Ti 22.0 -0.95934 -0.75729 -0.90350 C 6.0 1.06229 -0.23122 -2.14385 C 6.0 0.55964 -1.48014 -2.55814 C 6.0 -0.78059 -1.27341 -3.03063 C 6.0 -1.10434 0.13224 -2.89495 C 6.0 0.06347 0.75649 -2.32771 C 6.0 -1.75633 -2.80425 -0.00456 C 6.0 -2.57337 -2.25624 -1.04706 C 6.0 -3.10863 -0.98845 -0.59688 C 6.0 -2.58519 -0.78737 0.73282 C 6.0 -1.77949 -1.90277 1.07633 H 1.0 2.03042 -0.06499 -1.69516 H 1.0 1.09743 -2.41546 -2.54159 H 1.0 -1.38193 -2.00926 -3.53701 H 1.0 -1.95175 0.63807 -3.32904 H 1.0 0.18897 1.80966 -2.13189 H 1.0 -1.22124 -3.74094 -0.03479 H 1.0 -2.85378 -2.76749 -1.95241 H 1.0 -3.90722 -0.43156 -1.06013 H 1.0 -2.82995 0.03181 1.39192 H 1.0 -1.22136 -2.01664 1.99383 Point o: Same as reaction II