From 3456cb92c8e9750cb73986bab326b709b6707ec6 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 14:25:49 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,17}" hochladen --- Butadien/p_{0,17}/orca.xyz | 28 ++ Butadien/p_{0,17}/orca_opt.xyz | 28 ++ Butadien/p_{0,17}/orca_trj.xyz | 812 +++++++++++++++++++++++++++++++++ 3 files changed, 868 insertions(+) create mode 100644 Butadien/p_{0,17}/orca.xyz create mode 100644 Butadien/p_{0,17}/orca_opt.xyz create mode 100644 Butadien/p_{0,17}/orca_trj.xyz diff --git a/Butadien/p_{0,17}/orca.xyz b/Butadien/p_{0,17}/orca.xyz new file mode 100644 index 0000000..120cd33 --- /dev/null +++ b/Butadien/p_{0,17}/orca.xyz @@ -0,0 +1,28 @@ +26 +Coordinates from ORCA-job orca E -389.897033417504 + C -2.28256191173586 0.60019589663646 -0.70863307299028 + C -0.94035481770348 1.28029230488331 -0.68693995642123 + C -0.09307793789288 0.90057089963637 0.54303720845696 + C 1.38057412879837 1.38014989123212 0.43274836617139 + C 2.36288339564012 0.24629650510551 0.07794160749608 + C 1.75213203308918 -0.72886643352769 -0.93465552928786 + C 0.48000797499889 -1.40925125314431 -0.37173957842920 + C -0.16332617225526 -0.62297476219710 0.79454784790925 + C -1.61362665658411 -1.06558259985904 1.04953102047169 + C -2.58825670530693 -0.45157544189665 0.07838487952637 + H -3.04088170695390 0.99164887638873 -1.40847730406873 + H -0.39000545365090 1.04392773507987 -1.62810861501714 + H -1.07509178976570 2.38467392701987 -0.71703527874629 + H -0.56445848548179 1.39898240247366 1.41833173887175 + H 1.69881627532273 1.85675077083059 1.38323565256589 + H 1.44406246789549 2.17786904414316 -0.33935134886464 + H 3.30924706144325 0.67464937070568 -0.31302609550582 + H 2.64264393985941 -0.31389857034492 0.99694836127452 + H 2.49793751166538 -1.49380713927461 -1.23428154055679 + H 1.50893409926302 -0.16810896304986 -1.86349866189432 + H -0.26806330519295 -1.54484159280447 -1.18124497596571 + H 0.72052918547736 -2.43113604842671 -0.00870348186247 + 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