3 H2O (gas) O -0.00000 0.00000 0.11689 H 0.00000 -0.76196 -0.46757 H 0.00000 0.76196 -0.46757 3 H2O (iefpcm,thf) O 0.00000 -0.00000 0.11772 H 0.00000 -0.76057 -0.47088 H 0.00000 0.76057 -0.47088 2 OH radical (gas) O 0.00000 0.00000 0.10819 H -0.00000 0.00000 -0.86550 2 OH radical (iefpcm,thf) O -0.00000 -0.00000 0.10830 H 0.00000 -0.00000 -0.86637 20 2-methylcyclohexanone_eq (gas) C -0.14901 -1.45382 -0.28906 C 0.83612 -0.49308 0.39912 C 0.43201 0.93937 0.08437 C -1.00882 1.27868 0.39792 C -1.96115 0.28793 -0.28378 C -1.60024 -1.15143 0.06863 H 0.69784 -0.60957 1.48555 H -0.01265 -1.37335 -1.37545 H 0.11166 -2.48313 -0.02097 H -1.14200 1.21461 1.48612 H -1.19890 2.30980 0.09410 H -2.99445 0.51236 -0.00133 H -1.89837 0.42354 -1.37044 H -1.75268 -1.31380 1.14377 H -2.26900 -1.84733 -0.44839 C 2.28035 -0.77836 0.03157 H 2.96244 -0.09077 0.53444 H 2.55197 -1.80166 0.30425 H 2.43529 -0.65651 -1.04318 O 1.19167 1.74250 -0.40515 20 2-methylcyclohexanone_eq (iefpcm,thf) C -0.14853 -1.45256 -0.29151 C 0.83645 -0.48909 0.39574 C 0.42945 0.93898 0.08348 C -1.00769 1.27702 0.39718 C -1.96199 0.28532 -0.28258 C -1.59881 -1.15282 0.06981 H 0.69546 -0.60308 1.48149 H -0.01418 -1.37392 -1.37814 H 0.11697 -2.47901 -0.01894 H -1.13676 1.20924 1.48526 H -1.20437 2.30802 0.09649 H -2.99228 0.51182 0.00737 H -1.90442 0.42102 -1.36932 H -1.74814 -1.31490 1.14496 H -2.26657 -1.84887 -0.44778 C 2.28055 -0.78140 0.03305 H 2.96704 -0.10065 0.54014 H 2.54241 -1.80551 0.31103 H 2.44040 -0.66970 -1.04250 O 1.19098 1.74911 -0.40513 21 2-methylcyclohexanone_eq radical (gas) C -0.45299 -1.50135 -0.12031 C 0.73006 -0.63418 0.32085 C 0.51763 0.77991 -0.10921 C -0.81829 1.41243 0.09759 C -1.95638 0.49437 -0.34615 C -1.79715 -0.89420 0.26515 H 0.75452 -0.64700 1.42978 H -0.40957 -1.62318 -1.21041 H -0.34268 -2.50216 0.31115 H -0.94739 1.65485 1.17040 H -0.87223 2.37157 -0.43638 H -2.92022 0.93390 -0.06998 H -1.94572 0.40996 -1.43933 H -1.86702 -0.82181 1.35886 H -2.61563 -1.54672 -0.05667 C 2.05218 -1.20519 -0.18231 H 2.90167 -0.61483 0.16391 H 2.18224 -2.23341 0.16732 H 2.07291 -1.21271 -1.27623 O 1.62219 1.57902 0.05918 H 1.38122 2.48865 -0.13953 21 2-methylcyclohexanone_eq radical (iefpcm,thf) C -0.45162 -1.50179 -0.12068 C 0.73097 -0.63316 0.31978 C 0.51746 0.78145 -0.11191 C -0.81921 1.41211 0.09749 C -1.95656 0.49266 -0.34528 C -1.79620 -0.89600 0.26524 H 0.75324 -0.64442 1.42864 H -0.40886 -1.62390 -1.21095 H -0.33906 -2.50193 0.31168 H -0.94534 1.64946 1.17128 H -0.87406 2.37261 -0.43211 H -2.91964 0.93200 -0.06683 H -1.94860 0.40883 -1.43867 H -1.86535 -0.82404 1.35894 H -2.61327 -1.54972 -0.05755 C 2.05227 -1.20948 -0.18024 H 2.90604 -0.62631 0.16906 H 2.17587 -2.23842 0.16965 H 2.07595 -1.21892 -1.27444 O 1.62120 1.58632 0.05570 H 1.37086 2.49945 -0.12067 20 2-methylcyclohexanone_ax (gas) C -0.89259 -0.68349 -0.14266 C 0.19916 -1.36474 0.65409 C 1.59200 -1.01370 0.11839 C 1.78308 0.49685 0.02696 C 0.70624 1.12413 -0.85518 C -0.72032 0.80840 -0.37710 H 2.35828 -1.46690 0.75497 H 0.11553 -1.01992 1.69340 H 0.00871 -2.43962 0.64842 H 1.75274 0.93301 1.03261 H 2.77391 0.72937 -0.37639 H 0.83383 2.21099 -0.91049 H 0.82622 0.74569 -1.87778 H -1.43659 1.07567 -1.16011 H 1.71417 -1.45597 -0.87814 O -1.85185 -1.28720 -0.56366 C -1.09370 1.57449 0.89666 H -1.04013 2.65147 0.71516 H -2.11206 1.33541 1.21228 H -0.42311 1.34682 1.72837 20 2-methylcyclohexanone_ax (iefpcm,thf) C -0.89497 -0.67491 -0.14121 C 0.18671 -1.36325 0.65467 C 1.58387 -1.02377 0.11979 C 1.78595 0.48466 0.02466 C 0.71329 1.11653 -0.85855 C -0.71536 0.81181 -0.37707 H 2.34152 -1.48103 0.76294 H 0.10447 -1.01233 1.69181 H -0.00763 -2.43757 0.65489 H 1.76068 0.92373 1.02882 H 2.77718 0.70715 -0.38264 H 0.84400 2.20248 -0.91467 H 0.82908 0.73503 -1.88023 H -1.43029 1.08888 -1.15810 H 1.70524 -1.47076 -0.87442 O -1.86246 -1.27537 -0.56491 C -1.07764 1.58079 0.89949 H -1.01660 2.65588 0.71163 H -2.09596 1.35066 1.22215 H -0.40309 1.34967 1.72641 21 2-methylcyclohexanone_ax radical (gas) C -0.81100 -0.56724 -0.34052 C 0.10594 -1.45150 0.43569 C 1.56908 -1.17038 0.08877 C 1.87441 0.32172 0.18470 C 0.95642 1.12437 -0.73548 C -0.53094 0.89660 -0.43233 H 2.22717 -1.74449 0.74893 H -0.04543 -1.29907 1.52162 H -0.13290 -2.50729 0.24587 H 1.75332 0.65372 1.22316 H 2.92109 0.51020 -0.07628 H 1.18182 2.19388 -0.66335 H 1.15572 0.82864 -1.77243 H -1.12239 1.29503 -1.26724 H 1.76556 -1.51258 -0.93439 C -0.98115 1.63564 0.83951 H -0.83289 2.71462 0.73393 H -2.03999 1.45265 1.03354 H -0.41950 1.30600 1.71772 O -2.15439 -0.85397 -0.32375 H -2.27307 -1.79485 -0.16320 21 2-methylcyclohexanone_ax radical (iefpcm,thf) C -0.81776 -0.55907 -0.34076 C 0.09022 -1.45016 0.43840 C 1.55602 -1.18452 0.08998 C 1.87783 0.30433 0.18128 C 0.96635 1.11476 -0.73860 C -0.52307 0.90322 -0.43196 H 2.20716 -1.76345 0.75256 H -0.05932 -1.28902 1.52277 H -0.16125 -2.50301 0.25424 H 1.76281 0.64004 1.21915 H 2.92542 0.48113 -0.08406 H 1.20179 2.18223 -0.66899 H 1.16053 0.81497 -1.77548 H -1.11057 1.31313 -1.26463 H 1.74978 -1.53255 -0.93189 C -0.95843 1.64626 0.84308 H -0.78988 2.72241 0.73927 H -2.02058 1.48435 1.03986 H -0.40117 1.30282 1.71859 O -2.16526 -0.84050 -0.32807 H -2.28964 -1.77797 -0.14526 22 2-methylcyclohexol_eq (gas) C -1.84428 -0.85485 -0.28138 C -0.51644 -1.49184 0.11510 C 0.68800 -0.64375 -0.29787 C 0.55274 0.76289 0.27357 C -0.77011 1.40714 -0.12892 C -1.96190 0.55349 0.29457 H -0.49185 -1.63416 1.20469 H -0.42140 -2.49088 -0.32409 H -1.91089 -0.80427 -1.37599 H -2.68132 -1.47680 0.05325 H 0.58988 0.68375 1.37452 H -0.84018 2.41061 0.31063 H -0.76739 1.53733 -1.21828 H -1.99873 0.49472 1.39043 H -2.89747 1.02629 -0.02139 H 0.68263 -0.53962 -1.39280 C 1.99556 -1.29775 0.12764 H 2.09280 -2.29536 -0.31049 H 2.03358 -1.40947 1.21685 H 2.85593 -0.70113 -0.17815 O 1.66620 1.52024 -0.18359 H 1.56346 2.42505 0.12317 22 2-methylcyclohexol_eq (iefpcm,thf) C -1.84429 -0.85467 -0.27973 C -0.51640 -1.49162 0.11621 C 0.68859 -0.64500 -0.30008 C 0.55265 0.76198 0.27128 C -0.76902 1.40691 -0.13163 C -1.96031 0.55409 0.29513 H -0.49005 -1.63058 1.20607 H -0.42163 -2.49099 -0.32230 H -1.91188 -0.80529 -1.37434 H -2.68026 -1.47651 0.05769 H 0.59011 0.68451 1.37118 H -0.83598 2.41024 0.30700 H -0.77020 1.53352 -1.22166 H -1.99475 0.49695 1.39099 H -2.89537 1.02756 -0.02098 H 0.68026 -0.54565 -1.39558 C 1.99311 -1.30511 0.12681 H 2.07807 -2.30882 -0.29991 H 2.03479 -1.40372 1.21716 H 2.86080 -0.72446 -0.19062 O 1.66723 1.53016 -0.18063 H 1.55235 2.43260 0.13238 21 2-methylcyclohexol_eq radical (gas) C 1.79716 -0.89419 0.26517 C 0.45301 -1.50134 -0.12031 C -0.73005 -0.63418 0.32085 C -0.51764 0.77991 -0.10920 C 0.81828 1.41243 0.09758 C 1.95637 0.49438 -0.34616 H 0.40961 -1.62316 -1.21041 H 0.34270 -2.50216 0.31114 H 1.86701 -0.82177 1.35888 H 2.61565 -1.54670 -0.05664 H 0.87221 2.37157 -0.43641 H 0.94738 1.65487 1.17038 H 1.94570 0.40994 -1.43933 H 2.92021 0.93392 -0.07002 H -0.75452 -0.64701 1.42978 C -2.05217 -1.20521 -0.18232 H -2.18221 -2.23344 0.16732 H -2.07289 -1.21275 -1.27623 H -2.90166 -0.61486 0.16389 O -1.62221 1.57901 0.05920 H -1.38125 2.48864 -0.13953 21 2-methylcyclohexol_eq radical (iefpcm,thf) C 1.79620 -0.89600 0.26525 C 0.45163 -1.50179 -0.12067 C -0.73096 -0.63317 0.31978 C -0.51747 0.78145 -0.11191 C 0.81920 1.41211 0.09748 C 1.95656 0.49266 -0.34528 H 0.40887 -1.62390 -1.21095 H 0.33907 -2.50193 0.31168 H 1.86535 -0.82402 1.35894 H 2.61328 -1.54971 -0.05754 H 0.87406 2.37261 -0.43212 H 0.94534 1.64948 1.17128 H 1.94859 0.40882 -1.43867 H 2.91964 0.93201 -0.06684 H -0.75324 -0.64442 1.42864 C -2.05226 -1.20949 -0.18024 H -2.17586 -2.23843 0.16965 H -2.07594 -1.21893 -1.27444 H -2.90604 -0.62632 0.16906 O -1.62120 1.58632 0.05571 H -1.37088 2.49945 -0.12067 22 2-methylcyclohexol_ax (gas) C 1.04497 1.07085 -0.74105 C -0.45158 0.93431 -0.43193 C -0.83478 -0.54602 -0.47545 C 0.01097 -1.39002 0.47377 C 1.49767 -1.23772 0.15578 C 1.91922 0.22969 0.18873 H -1.01522 1.42707 -1.23433 H 1.22691 0.75370 -1.77638 H 1.33324 2.12621 -0.68687 H -0.19377 -1.08480 1.50585 H -0.28980 -2.44256 0.39262 H 2.09756 -1.82867 0.85544 H 1.69609 -1.64670 -0.84398 H 1.84616 0.60726 1.21529 H 2.97160 0.32824 -0.09775 H -0.64283 -0.90036 -1.50252 O -2.22558 -0.64543 -0.20023 H -2.46368 -1.57601 -0.17460 C -0.84181 1.61021 0.88049 H -0.61957 2.68019 0.83403 H -0.30146 1.20275 1.73812 H -1.90845 1.48935 1.07477 22 2-methylcyclohexol_ax (iefpcm,thf) C 1.05269 1.05962 -0.74611 C -0.44451 0.93959 -0.43156 C -0.83982 -0.53829 -0.47085 C -0.00178 -1.38716 0.48001 C 1.48548 -1.24972 0.15693 C 1.92155 0.21344 0.18416 H -1.00285 1.43804 -1.23461 H 1.22645 0.73532 -1.78040 H 1.35050 2.11261 -0.69725 H -0.19811 -1.07610 1.51219 H -0.31385 -2.43585 0.40218 H 2.08060 -1.84402 0.85769 H 1.67631 -1.66373 -0.84209 H 1.85556 0.59484 1.20985 H 2.97347 0.30108 -0.10743 H -0.65176 -0.89656 -1.49599 O -2.23667 -0.63739 -0.19749 H -2.47643 -1.56899 -0.21080 C -0.81967 1.62503 0.88053 H -0.57159 2.68932 0.83287 H -0.28918 1.20467 1.73793 H -1.88934 1.53351 1.07711 21 2-methylcyclohexol_ax radical (gas) C 0.95642 1.12438 -0.73548 C -0.53094 0.89659 -0.43233 C -0.81099 -0.56724 -0.34052 C 0.10595 -1.45149 0.43569 C 1.56908 -1.17038 0.08877 C 1.87441 0.32173 0.18470 H -1.12239 1.29502 -1.26724 H 1.15572 0.82865 -1.77243 H 1.18181 2.19389 -0.66334 H -0.04542 -1.29907 1.52162 H -0.13289 -2.50729 0.24587 H 2.22717 -1.74448 0.74893 H 1.76556 -1.51257 -0.93439 H 1.75332 0.65373 1.22316 H 2.92109 0.51021 -0.07628 O -2.15439 -0.85397 -0.32374 H -2.27306 -1.79485 -0.16320 C -0.98116 1.63563 0.83951 H -0.83291 2.71461 0.73393 H -0.41951 1.30599 1.71772 H -2.04000 1.45263 1.03354 21 2-methylcyclohexol_ax radical (iefpcm,thf) C 0.96635 1.11477 -0.73860 C -0.52307 0.90322 -0.43196 C -0.81776 -0.55907 -0.34076 C 0.09023 -1.45016 0.43840 C 1.55603 -1.18451 0.08998 C 1.87783 0.30433 0.18128 H -1.11057 1.31313 -1.26463 H 1.16053 0.81499 -1.77548 H 1.20178 2.18224 -0.66897 H -0.05931 -1.28903 1.52277 H -0.16124 -2.50301 0.25424 H 2.20717 -1.76345 0.75256 H 1.74978 -1.53254 -0.93190 H 1.76281 0.64005 1.21915 H 2.92541 0.48115 -0.08406 O -2.16526 -0.84051 -0.32807 H -2.28963 -1.77798 -0.14524 C -0.95844 1.64625 0.84308 H -0.78988 2.72241 0.73928 H -0.40120 1.30280 1.71859 H -2.02060 1.48435 1.03985 29 methylhydrindanol (gas) C 0.34538 1.01572 -0.34995 C -0.18977 -0.36437 0.02821 C 0.72961 -1.45736 -0.50066 C 2.15352 -1.24454 0.02194 C 2.67896 0.15884 -0.29347 C 1.73492 1.25514 0.21050 H 0.35730 -2.44896 -0.21230 H 0.41987 1.01267 -1.44754 H 2.15496 -1.39012 1.10735 H 2.82384 -2.00098 -0.39971 H 3.67767 0.28659 0.13734 H 2.79636 0.26280 -1.38106 H 1.68955 1.23918 1.30458 H 2.10469 2.24401 -0.08279 H 0.71929 -1.42558 -1.59705 C -1.61358 -0.30944 -0.54146 H -1.51368 -0.39251 -1.63160 C -0.79281 1.95295 0.04942 H -0.77984 2.88377 -0.52346 H -0.69668 2.21909 1.10501 C -2.07829 1.12095 -0.18437 H -2.70598 1.53895 -0.97601 H -2.69032 1.09656 0.72124 C -2.55182 -1.40251 -0.06111 H -3.53620 -1.30542 -0.52724 H -2.70894 -1.34293 1.02077 H -2.17484 -2.40180 -0.30169 O -0.22960 -0.39773 1.46062 H -0.59693 -1.24571 1.72500 29 methylhydrindanol (iefpcm,thf) C 0.34598 1.01572 -0.34369 C -0.19038 -0.36436 0.03203 C 0.72812 -1.45667 -0.49889 C 2.15468 -1.24463 0.01682 C 2.67947 0.15957 -0.29647 C 1.73723 1.25555 0.21217 H 0.35685 -2.44783 -0.20944 H 0.42007 1.01151 -1.44085 H 2.16410 -1.39664 1.10150 H 2.82238 -1.99913 -0.41243 H 3.67985 0.28654 0.13104 H 2.79129 0.26615 -1.38418 H 1.69907 1.24062 1.30690 H 2.10562 2.24448 -0.08314 H 0.71356 -1.42251 -1.59491 C -1.61252 -0.30741 -0.54123 H -1.50777 -0.38736 -1.63087 C -0.79213 1.95540 0.05069 H -0.77655 2.88350 -0.52672 H -0.69884 2.22900 1.10519 C -2.07752 1.12311 -0.18480 H -2.70233 1.54117 -0.97861 H -2.69311 1.09871 0.71873 C -2.55381 -1.40069 -0.06748 H -3.53566 -1.29973 -0.53840 H -2.71296 -1.34659 1.01421 H -2.17549 -2.39875 -0.31002 O -0.23563 -0.40619 1.46680 H -0.57961 -1.26741 1.72277 28 methylhydrindanol radical (gas) C 0.28241 1.00608 -0.35491 C -0.20136 -0.38821 0.03030 C 0.74871 -1.45523 -0.49379 C 2.16043 -1.19440 0.03982 C 2.64314 0.22387 -0.27845 C 1.66076 1.29177 0.21375 H 0.40048 -2.45332 -0.20132 H 0.36323 1.00090 -1.45210 H 2.15374 -1.33487 1.12574 H 2.85860 -1.93086 -0.37174 H 3.63356 0.38622 0.15963 H 2.76570 0.32722 -1.36552 H 1.60773 1.27914 1.30763 H 2.00008 2.29110 -0.08097 H 0.74617 -1.42510 -1.59054 C -1.64226 -0.38567 -0.54892 H -1.52004 -0.47772 -1.63714 C -0.88622 1.90636 0.03727 H -0.90158 2.83528 -0.53852 H -0.80287 2.17759 1.09244 C -2.14464 1.03590 -0.19889 H -2.77857 1.42686 -0.99851 H -2.76327 0.99926 0.70128 C -2.50230 -1.48760 -0.07086 H -3.16576 -1.35267 0.77657 H -2.47407 -2.46658 -0.53544 O -0.25775 -0.42474 1.45720 H -0.77306 -1.20171 1.69899 28 methylhydrindanol radical (iefpcm,thf) C 0.28290 1.00615 -0.34854 C -0.20257 -0.38804 0.03384 C 0.74668 -1.45476 -0.49099 C 2.16166 -1.19482 0.03465 C 2.64336 0.22428 -0.28188 C 1.66305 1.29194 0.21546 H 0.39883 -2.45229 -0.19689 H 0.36335 0.99943 -1.44523 H 2.16529 -1.34101 1.12007 H 2.85673 -1.92953 -0.38521 H 3.63578 0.38575 0.15228 H 2.75955 0.32979 -1.36919 H 1.61729 1.28077 1.31003 H 2.00099 2.29114 -0.08151 H 0.73922 -1.42402 -1.58732 C -1.64126 -0.38301 -0.55094 H -1.51371 -0.47032 -1.63826 C -0.88553 1.90919 0.03829 H -0.89827 2.83463 -0.54320 H -0.80522 2.18890 1.09200 C -2.14399 1.03835 -0.19834 H -2.77621 1.43060 -0.99866 H -2.76400 0.99974 0.70101 C -2.50557 -1.48482 -0.08023 H -3.12750 -1.36824 0.80109 H -2.49335 -2.45506 -0.56353 O -0.26507 -0.43203 1.46328 H -0.75052 -1.23079 1.69841 27 1-butene-2-cyclohexanone (gas) C -2.66334 0.80072 0.55920 C -1.26343 1.11759 0.08228 C -0.25708 -0.01437 0.24516 C -0.82335 -1.27709 -0.42878 C -2.21556 -1.63280 0.08302 C -3.18703 -0.47433 -0.11307 H -2.62448 0.64466 1.64550 H -3.30239 1.66371 0.36319 H -0.86088 -1.10550 -1.51258 H -0.13853 -2.11515 -0.27093 H -2.58512 -2.52837 -0.42706 H -2.15741 -1.88436 1.15017 H -3.31701 -0.28443 -1.18553 H -4.17714 -0.72274 0.28158 H -0.20774 -0.21663 1.32746 O -0.98007 2.18162 -0.41654 C 1.12439 0.38266 -0.25467 H 1.37762 1.36807 0.14642 H 1.08928 0.51138 -1.34269 C 2.22378 -0.61272 0.11976 H 2.00325 -1.59416 -0.31922 H 2.24619 -0.75413 1.20692 C 3.56791 -0.16403 -0.35597 H 3.66603 -0.01534 -1.43164 C 4.61235 0.07759 0.42566 H 5.56209 0.41204 0.02193 H 4.55494 -0.05127 1.50330 27 1-butene-2-cyclohexanone (iefpcm,thf) C -2.65764 0.80080 0.56305 C -1.26373 1.11568 0.07943 C -0.25746 -0.01191 0.23789 C -0.82605 -1.27540 -0.43554 C -2.21422 -1.63256 0.08456 C -3.18659 -0.47478 -0.10643 H -2.60842 0.64203 1.64808 H -3.30213 1.66158 0.37448 H -0.86881 -1.10417 -1.51896 H -0.13838 -2.11068 -0.27851 H -2.58569 -2.52665 -0.42618 H -2.14981 -1.88421 1.15088 H -3.32476 -0.28566 -1.17781 H -4.17282 -0.71948 0.29888 H -0.20977 -0.21317 1.31976 O -0.98311 2.18508 -0.42256 C 1.12597 0.37887 -0.26169 H 1.38094 1.36713 0.13225 H 1.09910 0.48947 -1.35210 C 2.22228 -0.61275 0.13286 H 1.99830 -1.60008 -0.28963 H 2.24235 -0.73271 1.22222 C 3.56682 -0.17586 -0.35285 H 3.66646 -0.05705 -1.43232 C 4.61134 0.08718 0.42413 H 5.56188 0.41032 0.01192 H 4.55209 -0.01302 1.50501 28 1-butene-2-cyclohexanone radical (gas) C -2.71579 0.78757 0.15328 C -1.26758 1.02874 -0.11443 C -0.26162 -0.01696 0.24730 C -0.77152 -1.40302 -0.16419 C -2.20410 -1.66086 0.28957 C -3.15070 -0.61049 -0.27943 H -2.91349 0.90777 1.23622 H -3.32615 1.55048 -0.35036 H -0.71744 -1.48456 -1.25785 H -0.10869 -2.17260 0.24158 H -2.52096 -2.66410 -0.01430 H -2.25067 -1.63804 1.38668 H -3.14066 -0.67017 -1.37423 H -4.18062 -0.79791 0.04071 H -0.15772 -0.01447 1.35228 C 1.11594 0.29779 -0.34310 H 1.38566 1.32724 -0.09479 H 1.04824 0.25456 -1.43763 C 2.22773 -0.63284 0.14528 H 2.00786 -1.66512 -0.15444 H 2.26495 -0.62490 1.24099 C 3.56090 -0.24467 -0.40716 H 3.64499 -0.25042 -1.49442 C 4.61288 0.11618 0.31674 H 5.55369 0.39832 -0.14411 H 4.57044 0.14202 1.40244 O -0.81210 2.31364 0.05665 H -1.53948 2.92417 -0.09519 28 1-butene-2-cyclohexanone radical (iefpcm,thf) C -2.71606 0.78808 0.14793 C -1.26744 1.02921 -0.11863 C -0.26143 -0.01712 0.24589 C -0.77172 -1.40437 -0.16186 C -2.20437 -1.66037 0.29252 C -3.15011 -0.61153 -0.28040 H -2.91168 0.90975 1.23061 H -3.32492 1.55084 -0.35595 H -0.71761 -1.48925 -1.25533 H -0.10894 -2.17261 0.24637 H -2.52031 -2.66452 -0.00907 H -2.25099 -1.63346 1.38946 H -3.14077 -0.67576 -1.37509 H -4.17993 -0.79665 0.04084 H -0.15874 -0.01179 1.35074 C 1.11746 0.29166 -0.34485 H 1.38802 1.32365 -0.10614 H 1.05422 0.23461 -1.43909 C 2.22932 -0.63231 0.15698 H 2.00699 -1.66778 -0.12834 H 2.26779 -0.60715 1.25221 C 3.56101 -0.25337 -0.40566 H 3.64364 -0.28355 -1.49280 C 4.61406 0.12647 0.30949 H 5.55380 0.40040 -0.15942 H 4.57257 0.17592 1.39472 O -0.81561 2.31800 0.05480 H -1.55253 2.92524 -0.07058 26 trans stilbene (gas) C 0.49032 0.45673 -0.01190 H 0.22290 1.51112 0.01038 C -0.49032 -0.45677 -0.01217 H -0.22293 -1.51117 0.00956 C 1.92433 0.19246 -0.01250 C 2.80635 1.26266 0.17441 C 2.47135 -1.08461 -0.19420 C 4.17989 1.06834 0.19422 H 2.40174 2.26160 0.31095 C 3.84149 -1.28012 -0.17432 H 1.81722 -1.93311 -0.36402 C 4.70461 -0.20546 0.02190 H 4.84248 1.91490 0.34367 H 4.24365 -2.27790 -0.31918 H 5.77819 -0.36224 0.03432 C -1.92434 -0.19248 -0.01265 C -2.80635 -1.26267 0.17436 C -2.47135 1.08459 -0.19437 C -4.17989 -1.06831 0.19431 H -2.40174 -2.26160 0.31088 C -3.84148 1.28014 -0.17434 H -1.81722 1.93305 -0.36436 C -4.70460 0.20550 0.02202 H -4.84248 -1.91485 0.34386 H -4.24364 2.27791 -0.31923 H -5.77818 0.36229 0.03454 26 trans stilbene (iefpcm,thf) C 0.49181 0.45593 0.00003 H 0.23020 1.51190 0.00002 C -0.49180 -0.45588 0.00002 H -0.23018 -1.51184 -0.00001 C 1.92615 0.18812 0.00002 C 2.81042 1.27401 -0.00015 C 2.47139 -1.10377 0.00018 C 4.18551 1.08259 -0.00018 H 2.40749 2.28284 -0.00027 C 3.84298 -1.29568 0.00015 H 1.81746 -1.96917 0.00033 C 4.70903 -0.20421 -0.00003 H 4.84944 1.94122 -0.00032 H 4.24347 -2.30458 0.00028 H 5.78299 -0.35913 -0.00005 C -1.92614 -0.18809 0.00001 C -2.81039 -1.27400 -0.00015 C -2.47142 1.10378 0.00017 C -4.18549 -1.08262 -0.00018 H -2.40744 -2.28283 -0.00027 C -3.84302 1.29566 0.00015 H -1.81752 1.96921 0.00032 C -4.70904 0.20417 -0.00003 H -4.84939 -1.94127 -0.00031 H -4.24353 2.30455 0.00027 H -5.78300 0.35906 -0.00004 27 trans stilbene radical (gas) C -0.63547 -1.41195 -0.66608 H -0.30452 -1.15034 -1.67680 C 0.50157 -1.34881 0.29509 H 0.37053 -1.87131 1.23910 C -1.78903 -0.51059 -0.27255 C -3.09427 -0.99301 -0.24879 C -1.56234 0.82437 0.06120 C -4.15462 -0.16086 0.09106 H -3.28407 -2.03303 -0.50002 C -2.61879 1.65886 0.39762 H -0.54649 1.20776 0.06372 C -3.91998 1.16891 0.41382 H -5.16619 -0.55453 0.10591 H -2.42558 2.69609 0.65305 H -4.74582 1.82026 0.68104 C 1.68488 -0.60652 0.12557 C 2.67380 -0.61691 1.14388 C 1.95061 0.17995 -1.02458 C 3.84276 0.10269 1.01685 H 2.49382 -1.20832 2.03688 C 3.12460 0.89766 -1.14099 H 1.21867 0.22618 -1.82345 C 4.08130 0.86734 -0.12678 H 4.58098 0.07517 1.81233 H 3.30172 1.49315 -2.03135 H 5.00094 1.43412 -0.22480 H -1.00421 -2.44195 -0.72755 27 trans stilbene radical (iefpcm,thf) C -0.63172 -1.33819 -0.79926 H -0.28741 -0.99140 -1.77833 C 0.48267 -1.33682 0.19125 H 0.32073 -1.90505 1.10371 C -1.79369 -0.47892 -0.34405 C -3.06850 -1.01720 -0.19185 C -1.59993 0.87470 -0.06439 C -4.13212 -0.22158 0.22289 H -3.23230 -2.07063 -0.40132 C -2.65904 1.67270 0.34573 H -0.60688 1.30285 -0.16511 C -3.93093 1.12631 0.49152 H -5.11965 -0.65794 0.33666 H -2.49220 2.72466 0.55574 H -4.75893 1.74871 0.81529 C 1.67953 -0.60249 0.09105 C 2.63398 -0.67067 1.14104 C 1.99558 0.22635 -1.01675 C 3.81726 0.03615 1.08318 H 2.41603 -1.29551 2.00233 C 3.18367 0.93027 -1.06386 H 1.29506 0.31468 -1.83976 C 4.10538 0.84429 -0.01959 H 4.52751 -0.03559 1.90115 H 3.39951 1.55818 -1.92291 H 5.03562 1.40059 -0.06319 H -0.98992 -2.36295 -0.94563