From 7e48c7ed7df4dcf207965bf627466d9982652516 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 14:32:10 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,18}" hochladen --- Butadien/p_{0,18}/orca.xyz | 24 +++++ Butadien/p_{0,18}/orca_opt.xyz | 24 +++++ Butadien/p_{0,18}/orca_trj.xyz | 192 +++++++++++++++++++++++++++++++++ 3 files changed, 240 insertions(+) create mode 100644 Butadien/p_{0,18}/orca.xyz create mode 100644 Butadien/p_{0,18}/orca_opt.xyz create mode 100644 Butadien/p_{0,18}/orca_trj.xyz diff --git a/Butadien/p_{0,18}/orca.xyz b/Butadien/p_{0,18}/orca.xyz new file mode 100644 index 0000000..d868552 --- /dev/null +++ b/Butadien/p_{0,18}/orca.xyz @@ -0,0 +1,24 @@ +22 +Coordinates from ORCA-job orca E -387.460280017294 + C -2.44946241277978 -0.24589035043021 0.16870574763371 + C -1.48840599904756 0.88973677215143 0.38135332197618 + C -0.23276728669152 0.76668373505065 -0.53803548689297 + C 0.76282330452098 1.84345895658874 -0.17956073035157 + C 2.05947865917135 1.60037354141255 0.11502279818476 + C 2.59702584756432 0.23855848601817 0.08885930506568 + C 1.81293112484659 -0.81441356127317 -0.23310764518553 + C 0.34652002805084 -0.69665623154336 -0.57193246494857 + C -0.47462347901529 -1.68448137648128 0.31558711192666 + C -1.95531279877604 -1.50045741204889 0.13597060220287 + H -3.52595208847095 -0.04541191916134 0.04322526155959 + H -1.96894972359335 1.87595162160620 0.22006197111914 + H -1.13763125777994 0.88728304988212 1.43994918149922 + H -0.60067062752049 0.99607643919180 -1.56276835058047 + H 0.37270694407190 2.87507282422492 -0.14756176894435 + H 2.73237933552036 2.43121916926510 0.37935912464941 + H 3.65898680396949 0.08246955487054 0.33550301175852 + H 2.23335731112556 -1.83453832403801 -0.24128590188565 + H 0.22423566056183 -1.07200338484527 -1.61224008892394 + H -0.15650056015317 -2.72460025966807 0.10007301538912 + H -0.20165841249963 -1.49355112915559 1.37991340427064 + H -2.60851137307552 -2.37488120161702 -0.01709141952245 diff --git a/Butadien/p_{0,18}/orca_opt.xyz b/Butadien/p_{0,18}/orca_opt.xyz new file mode 100644 index 0000000..c214492 --- /dev/null +++ b/Butadien/p_{0,18}/orca_opt.xyz @@ -0,0 +1,24 @@ +22 + + C -2.449462 -0.245890 0.168706 + C -1.488406 0.889737 0.381353 + C -0.232767 0.766684 -0.538035 + C 0.762823 1.843459 -0.179561 + C 2.059479 1.600374 0.115023 + C 2.597026 0.238558 0.088859 + C 1.812931 -0.814414 -0.233108 + C 0.346520 -0.696656 -0.571932 + C -0.474623 -1.684481 0.315587 + C -1.955313 -1.500457 0.135971 + H -3.525952 -0.045412 0.043225 + H -1.968950 1.875952 0.220062 + H -1.137631 0.887283 1.439949 + H -0.600671 0.996076 -1.562768 + H 0.372707 2.875073 -0.147562 + H 2.732379 2.431219 0.379359 + H 3.658987 0.082470 0.335503 + H 2.233357 -1.834538 -0.241286 + H 0.224236 -1.072003 -1.612240 + H -0.156501 -2.724600 0.100073 + H -0.201658 -1.493551 1.379913 + H -2.608511 -2.374881 -0.017091 diff --git a/Butadien/p_{0,18}/orca_trj.xyz b/Butadien/p_{0,18}/orca_trj.xyz new file mode 100644 index 0000000..411a349 --- /dev/null +++ b/Butadien/p_{0,18}/orca_trj.xyz @@ -0,0 +1,192 @@ +22 +Coordinates from ORCA-job orca E -387.441688433143 + C -2.380605 -0.242549 0.149695 + C -1.449200 0.879662 0.424952 + C -0.230248 0.721088 -0.472813 + C 0.754566 1.774727 -0.147754 + C 2.032805 1.558211 0.096482 + C 2.563635 0.223619 0.056886 + C 1.754961 -0.771457 -0.227907 + C 0.322403 -0.657690 -0.519894 + C -0.439775 -1.635363 0.349136 + C -1.921281 -1.505430 0.103706 + H -3.439952 -0.066440 -0.018039 + H -1.900430 1.851023 0.139488 + H -1.156877 0.962212 1.491258 + H -0.613609 0.988662 -1.497906 + H 0.389248 2.792227 -0.110380 + H 2.670442 2.424395 0.328702 + H 3.615051 0.073289 0.262594 + H 2.193416 -1.765191 -0.247136 + H 0.206146 -1.081050 -1.568010 + H -0.174292 -2.679002 0.087639 + H -0.240103 -1.488578 1.411326 + H -2.556302 -2.356366 -0.092025 +22 +Coordinates from ORCA-job orca E -387.457446180102 + C -2.430722 -0.246297 0.164081 + C -1.487275 0.890503 0.407719 + C 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3.672170 0.082199 0.322032 + H 2.241900 -1.834340 -0.244500 + H 0.227970 -1.078368 -1.605872 + H -0.163863 -2.729722 0.089266 + H -0.206125 -1.513133 1.385550 + H -2.611420 -2.374258 -0.016322 +22 +Coordinates from ORCA-job orca E -387.460258611338 + C -2.450736 -0.246052 0.170769 + C -1.493166 0.893978 0.377158 + C -0.231806 0.767930 -0.537905 + C 0.764463 1.843407 -0.174668 + C 2.062744 1.599615 0.117110 + C 2.600958 0.237692 0.086878 + C 1.815260 -0.815703 -0.234600 + C 0.346844 -0.697333 -0.571946 + C -0.474091 -1.688100 0.314361 + C -1.954648 -1.499516 0.139620 + H -3.528943 -0.050751 0.051001 + H -1.977728 1.875865 0.201770 + H -1.147831 0.903821 1.437323 + H -0.597481 0.999898 -1.562648 + H 0.374977 2.875261 -0.137128 + H 2.732849 2.432354 0.382428 + H 3.663700 0.081781 0.330805 + H 2.236868 -1.835453 -0.243262 + H 0.225781 -1.073514 -1.611826 + H -0.157948 -2.727488 0.093075 + H -0.200721 -1.503424 1.379886 + H -2.609344 -2.374270 -0.008202 +22 +Coordinates from ORCA-job orca E 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-0.814610 -0.233737 + C 0.346578 -0.696657 -0.572085 + C -0.474331 -1.685059 0.315081 + C -1.954844 -1.500186 0.137311 + H -3.526428 -0.046606 0.045575 + H -1.970639 1.876148 0.214881 + H -1.139685 0.891201 1.438426 + H -0.599175 0.996409 -1.563482 + H 0.372828 2.874683 -0.144303 + H 2.732008 2.430741 0.381447 + H 3.659280 0.082008 0.334558 + H 2.233581 -1.834699 -0.242243 + H 0.224122 -1.071627 -1.612528 + H -0.156142 -2.724859 0.098271 + H -0.200512 -1.495240 1.379420 + H -2.608445 -2.374839 -0.012998 +22 +Coordinates from ORCA-job orca E -387.460280017294 + C -2.449462 -0.245890 0.168706 + C -1.488406 0.889737 0.381353 + C -0.232767 0.766684 -0.538035 + C 0.762823 1.843459 -0.179561 + C 2.059479 1.600374 0.115023 + C 2.597026 0.238558 0.088859 + C 1.812931 -0.814414 -0.233108 + C 0.346520 -0.696656 -0.571932 + C -0.474623 -1.684481 0.315587 + C -1.955313 -1.500457 0.135971 + H -3.525952 -0.045412 0.043225 + H -1.968950 1.875952 0.220062 + H -1.137631 0.887283 1.439949 + H -0.600671 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