From c6b6a2b62b866b4c4ffc788e0b354cdf2a2ed873 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 13:58:44 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,13}" hochladen --- Butadien/p_{0,13}/orca.xyz | 26 +++ Butadien/p_{0,13}/orca_opt.xyz | 26 +++ Butadien/p_{0,13}/orca_trj.xyz | 312 +++++++++++++++++++++++++++++++++ 3 files changed, 364 insertions(+) create mode 100644 Butadien/p_{0,13}/orca.xyz create mode 100644 Butadien/p_{0,13}/orca_opt.xyz create mode 100644 Butadien/p_{0,13}/orca_trj.xyz diff --git a/Butadien/p_{0,13}/orca.xyz b/Butadien/p_{0,13}/orca.xyz new file mode 100644 index 0000000..f2c90b3 --- /dev/null +++ b/Butadien/p_{0,13}/orca.xyz @@ -0,0 +1,26 @@ +24 +Coordinates from ORCA-job orca E -388.652879382448 + C 0.64737938822700 -1.09921718670405 0.85686709045368 + C 0.31733982128646 -0.82342836139276 -0.59244223727547 + C -1.12754151216997 -0.46948061153396 -0.83901806391823 + C -2.02290375312986 -0.05238165513865 0.09026740866907 + C -3.39585541163411 0.31989240679361 -0.21065346535404 + C -4.29749560767682 0.74581092332979 0.70406142696099 + C 1.24914394226896 0.26901691458774 -1.17694644562353 + C 2.70631381610189 0.04460062962392 -0.76116876727508 + C 2.85756245165726 0.10062118199492 0.76494653737732 + C 1.77439396361555 -0.67752783729369 1.46573922873820 + H -0.08506011513723 -1.69668480805877 1.42600122528756 + H 0.51381016378928 -1.76434827488184 -1.16530379886508 + H -1.45390831624019 -0.51971204274654 -1.89485228904994 + H -1.70750413484521 0.02128150353891 1.14682486164677 + H -3.70199516379074 0.24214491799171 -1.27029978860335 + H -5.32506119000694 1.01749970649638 0.41938173928091 + H -4.03009496713055 0.83607523274479 1.77005294439447 + H 1.14887083300267 0.29763643981351 -2.28196782374005 + H 0.90237947210661 1.25712994263288 -0.80216189286168 + H 3.36719990585145 0.79372577572871 -1.24432325969427 + H 3.04006883826032 -0.95204309662101 -1.12582818999294 + H 2.83833403755902 1.15928698263372 1.11654875957152 + H 3.85395054678397 -0.28490856168877 1.07292204176850 + H 1.93066999125115 -0.91908212185052 2.53134975810466 diff --git a/Butadien/p_{0,13}/orca_opt.xyz b/Butadien/p_{0,13}/orca_opt.xyz new file mode 100644 index 0000000..c3c535b --- /dev/null +++ b/Butadien/p_{0,13}/orca_opt.xyz @@ -0,0 +1,26 @@ +24 + + C 0.647379 -1.099217 0.856867 + C 0.317340 -0.823428 -0.592442 + C -1.127542 -0.469481 -0.839018 + C -2.022904 -0.052382 0.090267 + C -3.395855 0.319892 -0.210653 + C -4.297496 0.745811 0.704061 + C 1.249144 0.269017 -1.176946 + C 2.706314 0.044601 -0.761169 + C 2.857562 0.100621 0.764947 + C 1.774394 -0.677528 1.465739 + H -0.085060 -1.696685 1.426001 + H 0.513810 -1.764348 -1.165304 + H -1.453908 -0.519712 -1.894852 + H -1.707504 0.021282 1.146825 + H -3.701995 0.242145 -1.270300 + H -5.325061 1.017500 0.419382 + H -4.030095 0.836075 1.770053 + H 1.148871 0.297636 -2.281968 + H 0.902379 1.257130 -0.802162 + H 3.367200 0.793726 -1.244323 + H 3.040069 -0.952043 -1.125828 + H 2.838334 1.159287 1.116549 + H 3.853951 -0.284909 1.072922 + H 1.930670 -0.919082 2.531350 diff --git a/Butadien/p_{0,13}/orca_trj.xyz b/Butadien/p_{0,13}/orca_trj.xyz new file mode 100644 index 0000000..30bd441 --- /dev/null +++ b/Butadien/p_{0,13}/orca_trj.xyz @@ -0,0 +1,312 @@ +24 +Coordinates from ORCA-job orca E -388.622364220530 + C 0.603907 -0.557969 1.112354 + C 0.312887 -0.591970 -0.321746 + C -1.069943 -0.314247 -0.702951 + C -2.074043 -0.089153 0.100754 + C -3.444185 0.183667 -0.384990 + C -4.448422 0.409397 0.446771 + C 1.180106 0.513543 -0.939462 + C 2.617183 -0.010114 -0.865475 + C 3.008375 -0.369061 0.524893 + C 1.882189 -0.452405 1.490649 + H -0.120064 -0.610718 1.915118 + H 0.712241 -1.554914 -0.718621 + H -1.293236 -0.291300 -1.779590 + H -1.934399 -0.094949 1.159014 + H -3.593915 0.191390 -1.456156 + H -5.426268 0.603085 0.053107 + H -4.254396 0.392329 1.509510 + H 0.830940 0.605175 -1.964016 + H 1.044799 1.415071 -0.309336 + H 3.324011 0.724852 -1.314070 + H 2.626550 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