From 7e60230839f3c7dc0ba2b662071a8fa8b9b7d20f Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 15:14:55 +0200 Subject: [PATCH] Dateien nach "Butadien/alt_p_{0,1}" hochladen --- Butadien/alt_p_{0,1}/orca.xyz | 16 +++++ Butadien/alt_p_{0,1}/orca_opt.xyz | 16 +++++ Butadien/alt_p_{0,1}/orca_trj.xyz | 112 ++++++++++++++++++++++++++++++ 3 files changed, 144 insertions(+) create mode 100644 Butadien/alt_p_{0,1}/orca.xyz create mode 100644 Butadien/alt_p_{0,1}/orca_opt.xyz create mode 100644 Butadien/alt_p_{0,1}/orca_trj.xyz diff --git a/Butadien/alt_p_{0,1}/orca.xyz b/Butadien/alt_p_{0,1}/orca.xyz new file mode 100644 index 0000000..260fb46 --- /dev/null +++ b/Butadien/alt_p_{0,1}/orca.xyz @@ -0,0 +1,16 @@ +14 +Coordinates from ORCA-job orca E -232.918397518272 + C 3.09380068364419 0.11356202563469 -0.33757505511535 + C 1.81528457990453 0.49278589090013 -0.58028731501592 + C 0.64326969080562 -0.19396060153539 -0.08064427040706 + C -0.64298664021816 0.19339563361365 -0.32872578218165 + C -1.81541216854326 -0.49300011168628 0.17067380730882 + C -3.09361326687464 -0.11325138661477 -0.07241436579407 + H 3.31854008821781 -0.77327026396109 0.27777934298412 + H 3.94892066710682 0.67401321156348 -0.74363023605127 + H 1.63029381737658 1.38794719893626 -1.20191762556459 + H 0.81526815842366 -1.09119589952586 0.54248367942438 + H -0.81527282144534 1.09058134724947 -0.95181580683963 + H -1.63089957286970 -1.38823371845381 0.79235681440879 + H -3.94937077764212 -0.67305034435127 0.33318929625741 + H -3.31782243788598 0.77367701823079 -0.68783848341398 diff --git a/Butadien/alt_p_{0,1}/orca_opt.xyz b/Butadien/alt_p_{0,1}/orca_opt.xyz new file mode 100644 index 0000000..cf2ab5f --- /dev/null +++ b/Butadien/alt_p_{0,1}/orca_opt.xyz @@ -0,0 +1,16 @@ +14 + + C 3.093801 0.113562 -0.337575 + C 1.815285 0.492786 -0.580287 + C 0.643270 -0.193961 -0.080644 + C -0.642987 0.193396 -0.328726 + C -1.815412 -0.493000 0.170674 + C -3.093613 -0.113251 -0.072414 + H 3.318540 -0.773270 0.277779 + H 3.948921 0.674013 -0.743630 + H 1.630294 1.387947 -1.201918 + H 0.815268 -1.091196 0.542484 + H -0.815273 1.090581 -0.951816 + H -1.630900 -1.388234 0.792357 + H -3.949371 -0.673050 0.333189 + H -3.317822 0.773677 -0.687838 diff --git a/Butadien/alt_p_{0,1}/orca_trj.xyz b/Butadien/alt_p_{0,1}/orca_trj.xyz new file mode 100644 index 0000000..1dbd150 --- /dev/null +++ b/Butadien/alt_p_{0,1}/orca_trj.xyz @@ -0,0 +1,112 @@ +14 +Coordinates from ORCA-job orca E -232.908511233932 + C 3.012363 0.096513 -0.324292 + C 1.784916 0.533383 -0.608016 + C 0.617700 -0.161843 -0.102565 + C -0.625557 0.222374 -0.349298 + C -1.753640 -0.530048 0.195409 + C -2.986973 -0.142596 -0.053778 + H 3.103235 -0.789082 0.292305 + H 3.865949 0.635700 -0.715408 + H 1.638783 1.414897 -1.220786 + H 0.750992 -1.055638 0.519028 + H -0.804375 1.098254 -0.957612 + H -1.565368 -1.404651 0.802683 + H -3.868189 -0.650677 0.316104 + H -3.169836 0.733414 -0.662140 +14 +Coordinates from ORCA-job orca E -232.917045560384 + C 3.075392 0.102270 -0.329399 + C 1.815308 0.518175 -0.597960 + C 0.638789 -0.174269 -0.094347 + C -0.640122 0.210466 -0.340776 + C -1.792183 -0.517278 0.187241 + C -3.059368 -0.132386 -0.059636 + H 3.215899 -0.793408 0.293280 + H 3.934425 0.657313 -0.731562 + H 1.648552 1.413262 -1.219678 + H 0.792590 -1.072136 0.529687 + H -0.826370 1.102615 -0.960273 + H -1.596373 -1.407973 0.805705 + H -3.942217 -0.663577 0.326471 + H -3.264322 0.756926 -0.677118 +14 +Coordinates from ORCA-job orca E -232.918108200565 + C 3.093587 0.107104 -0.333086 + C 1.819961 0.504860 -0.588765 + C 0.644757 -0.183225 -0.088230 + C -0.644502 0.201231 -0.334249 + C -1.806022 -0.504576 0.178647 + C -3.084255 -0.123218 -0.065615 + H 3.272702 -0.786405 0.287422 + H 3.949910 0.666793 -0.738444 + H 1.640949 1.401057 -1.210984 + H 0.810495 -1.081099 0.535530 + H -0.830045 1.096619 -0.955953 + H -1.610290 -1.398186 0.799184 + H -3.956819 -0.667151 0.329266 + H -3.300429 0.766195 -0.683089 +14 +Coordinates from ORCA-job orca E -232.918332629979 + C 3.096987 0.110758 -0.335695 + C 1.818458 0.496301 -0.582766 + C 0.645638 -0.189478 -0.083849 + C -0.644772 0.195551 -0.330246 + C -1.812064 -0.496411 0.173038 + C -3.092688 -0.116997 -0.069825 + H 3.302735 -0.779241 0.282005 + H 3.951557 0.671911 -0.742121 + H 1.633533 1.391963 -1.204572 + H 0.816994 -1.086972 0.539492 + H -0.825706 1.092052 -0.952760 + H -1.620109 -1.390986 0.794271 + H -3.956175 -0.669543 0.330915 + H -3.314388 0.771092 -0.686253 +14 +Coordinates from ORCA-job orca E -232.918383747183 + C 3.095727 0.112757 -0.337059 + C 1.816550 0.493032 -0.580463 + C 0.644656 -0.192594 -0.081630 + C -0.643751 0.193435 -0.328758 + C -1.814491 -0.493325 0.170901 + C -3.094126 -0.114235 -0.071727 + H 3.314561 -0.775064 0.279008 + H 3.950050 0.673883 -0.743532 + H 1.630423 1.388260 -1.202042 + H 0.817183 -1.089909 0.541544 + H -0.819945 1.090356 -0.951617 + H -1.626603 -1.388293 0.792402 + H -3.952573 -0.671320 0.332065 + H -3.317661 0.773016 -0.687457 +14 +Coordinates from ORCA-job orca E -232.918395983772 + C 3.094285 0.113562 -0.337587 + C 1.815500 0.492458 -0.580057 + C 0.643644 -0.193837 -0.080735 + C -0.643027 0.193103 -0.328524 + C -1.815382 -0.492773 0.170516 + C -3.093869 -0.113313 -0.072369 + H 3.318341 -0.773371 0.277838 + H 3.949042 0.674287 -0.743823 + H 1.629912 1.387566 -1.201626 + H 0.815887 -1.091084 0.542394 + H -0.816145 1.090246 -0.951574 + H -1.630175 -1.387944 0.792154 + H -3.950101 -0.672561 0.332867 + H -3.317912 0.773662 -0.687841 +14 +Coordinates from ORCA-job orca E -232.918397518272 + C 3.093801 0.113562 -0.337575 + C 1.815285 0.492786 -0.580287 + C 0.643270 -0.193961 -0.080644 + C -0.642987 0.193396 -0.328726 + C -1.815412 -0.493000 0.170674 + C -3.093613 -0.113251 -0.072414 + H 3.318540 -0.773270 0.277779 + H 3.948921 0.674013 -0.743630 + H 1.630294 1.387947 -1.201918 + H 0.815268 -1.091196 0.542484 + H -0.815273 1.090581 -0.951816 + H -1.630900 -1.388234 0.792357 + H -3.949371 -0.673050 0.333189 + H -3.317822 0.773677 -0.687838