From 5d87e08ac960d92e0839a47b2c2cf22e919fa4ed Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 14:23:59 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,16}" hochladen --- Butadien/p_{0,16}/orca.xyz | 26 +++ Butadien/p_{0,16}/orca_opt.xyz | 26 +++ Butadien/p_{0,16}/orca_trj.xyz | 390 +++++++++++++++++++++++++++++++++ 3 files changed, 442 insertions(+) create mode 100644 Butadien/p_{0,16}/orca.xyz create mode 100644 Butadien/p_{0,16}/orca_opt.xyz create mode 100644 Butadien/p_{0,16}/orca_trj.xyz diff --git a/Butadien/p_{0,16}/orca.xyz b/Butadien/p_{0,16}/orca.xyz new file mode 100644 index 0000000..22ae482 --- /dev/null +++ b/Butadien/p_{0,16}/orca.xyz @@ -0,0 +1,26 @@ +24 +Coordinates from ORCA-job orca E -388.630658701784 + C -3.70104413199531 0.71193377639648 0.03493676293592 + C -2.78543599863560 0.14969063595089 -0.77232891479552 + C -1.28861068639403 0.14524404599188 -0.59052862380926 + C -0.68652499835406 -1.23670414264563 -0.73310719634278 + C 0.63330935053198 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-1.36646167326657 0.36188789819559 1.55611557511327 + H -1.05373481969610 1.88283520130704 0.69672220796859 diff --git a/Butadien/p_{0,16}/orca_opt.xyz b/Butadien/p_{0,16}/orca_opt.xyz new file mode 100644 index 0000000..4eb2c1f --- /dev/null +++ b/Butadien/p_{0,16}/orca_opt.xyz @@ -0,0 +1,26 @@ +24 + + C -3.701044 0.711934 0.034937 + C -2.785436 0.149691 -0.772329 + C -1.288611 0.145244 -0.590529 + C -0.686525 -1.236704 -0.733107 + C 0.633309 -1.393608 -0.511752 + C 1.455221 -0.181173 -0.127770 + C 2.890170 -0.525197 0.181811 + C 3.598990 -0.161687 1.264153 + C 0.725398 0.619536 0.977263 + C -0.790912 0.805397 0.718013 + H -4.774567 0.658252 -0.203227 + H -3.426086 1.246730 0.957540 + H -3.134685 -0.371104 -1.683559 + H -0.872237 0.753949 -1.435216 + H -1.332366 -2.087591 -1.004944 + H 1.119888 -2.379236 -0.593443 + H 1.483936 0.476590 -1.035537 + H 3.387103 -1.141352 -0.590868 + H 4.650201 -0.467401 1.380711 + H 3.171018 0.451551 2.072637 + H 1.223995 1.603269 1.095320 + H 0.873436 0.078183 1.934023 + H -1.366462 0.361888 1.556116 + H -1.053735 1.882835 0.696722 diff --git a/Butadien/p_{0,16}/orca_trj.xyz b/Butadien/p_{0,16}/orca_trj.xyz new file mode 100644 index 0000000..582ac09 --- /dev/null +++ b/Butadien/p_{0,16}/orca_trj.xyz @@ -0,0 +1,390 @@ +24 +Coordinates from ORCA-job orca E -388.608592796660 + C -3.475059 0.778258 0.040390 + C -2.624175 0.277714 -0.849571 + C -1.170742 0.140427 -0.625637 + C -0.730350 -1.291140 -0.644807 + C 0.587941 -1.473999 -0.399519 + C 1.349298 -0.201580 -0.156286 + C 2.769544 -0.452182 0.129045 + C 3.413697 -0.032949 1.211903 + C 0.697362 0.593867 0.932142 + C -0.777661 0.642911 0.745501 + H -4.557367 0.864992 -0.164046 + H -3.177892 1.134624 1.020636 + H -3.035145 -0.047834 -1.798346 + H -0.680944 0.717409 -1.446227 + H -1.398851 -2.118694 -0.837091 + H 1.024144 -2.446458 -0.385572 + H 1.342517 0.367085 -1.135600 + H 3.339871 -1.022296 -0.596367 + H 4.482220 -0.247272 1.380489 + H 2.944780 0.544688 2.002604 + H 1.167459 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