From cbfa38d066720287db66bd7bb917ea8b1bdf9b03 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 13:09:48 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,8}" hochladen --- Butadien/p_{0,8}/orca.xyz | 26 +++ Butadien/p_{0,8}/orca_opt.xyz | 26 +++ Butadien/p_{0,8}/orca_trj.xyz | 338 ++++++++++++++++++++++++++++++++++ 3 files changed, 390 insertions(+) create mode 100644 Butadien/p_{0,8}/orca.xyz create mode 100644 Butadien/p_{0,8}/orca_opt.xyz create mode 100644 Butadien/p_{0,8}/orca_trj.xyz diff --git a/Butadien/p_{0,8}/orca.xyz b/Butadien/p_{0,8}/orca.xyz new file mode 100644 index 0000000..84f683a --- /dev/null +++ b/Butadien/p_{0,8}/orca.xyz @@ -0,0 +1,26 @@ +24 +Coordinates from ORCA-job orca E -388.639627361464 + C 2.62457118802712 0.79844838291603 -0.17818998735769 + C 1.98376861468724 -0.19525736607670 0.46149350554353 + C 0.53273321985815 -0.59108015911611 0.33800061881057 + C 0.44763497818035 -1.96359548815915 -0.37367223558786 + C -0.96029827122278 -2.38729349504896 -0.68582782518799 + C -2.00520374928334 -1.53892443707581 -0.63863612066038 + C -1.86351048068580 -0.08156403071791 -0.29892600873465 + C -0.40291659624237 0.43348824942020 -0.34490106555674 + C -0.35071397568646 1.80224817801364 0.28519048709442 + C -0.37918172750428 2.96851444245403 -0.38165232862296 + H 3.70504484475049 0.95594843035855 -0.03430950122155 + H 2.10576793761568 1.49846486287539 -0.84979225173852 + H 2.57455150164933 -0.85553242120237 1.12453857878522 + H 0.14009836732568 -0.74309010861303 1.37245656744540 + H 0.94786046090547 -2.73669404418482 0.25045666593179 + H 1.04797451143105 -1.92393346428424 -1.31284148375734 + H -1.12426906525823 -3.44207805936492 -0.96510863237746 + H -3.02074809844449 -1.91052014335833 -0.85842552252639 + H -2.48313621004021 0.53661853053448 -0.98387499992504 + H -2.29203284231377 0.10909204844037 0.71406732443914 + H -0.10714252802868 0.51759458054956 -1.41532874748531 + H -0.34488138852535 1.81544024575821 1.39196012544904 + H -0.38550708908991 2.99784069938985 -1.48485576697515 + H -0.39046260210489 3.93586556649205 0.14397360421593 diff --git a/Butadien/p_{0,8}/orca_opt.xyz b/Butadien/p_{0,8}/orca_opt.xyz new file mode 100644 index 0000000..83eb9f3 --- /dev/null +++ b/Butadien/p_{0,8}/orca_opt.xyz @@ -0,0 +1,26 @@ +24 + + C 2.624571 0.798448 -0.178190 + C 1.983769 -0.195257 0.461494 + C 0.532733 -0.591080 0.338001 + C 0.447635 -1.963595 -0.373672 + C -0.960298 -2.387293 -0.685828 + C -2.005204 -1.538924 -0.638636 + C -1.863510 -0.081564 -0.298926 + C -0.402917 0.433488 -0.344901 + C -0.350714 1.802248 0.285190 + C -0.379182 2.968514 -0.381652 + H 3.705045 0.955948 -0.034310 + H 2.105768 1.498465 -0.849792 + H 2.574552 -0.855532 1.124539 + H 0.140098 -0.743090 1.372457 + H 0.947860 -2.736694 0.250457 + H 1.047975 -1.923933 -1.312841 + H -1.124269 -3.442078 -0.965109 + H -3.020748 -1.910520 -0.858426 + H -2.483136 0.536619 -0.983875 + H -2.292033 0.109092 0.714067 + H -0.107143 0.517595 -1.415329 + H -0.344881 1.815440 1.391960 + H -0.385507 2.997841 -1.484856 + H -0.390463 3.935866 0.143974 diff --git a/Butadien/p_{0,8}/orca_trj.xyz b/Butadien/p_{0,8}/orca_trj.xyz new file mode 100644 index 0000000..501ec31 --- /dev/null +++ b/Butadien/p_{0,8}/orca_trj.xyz @@ -0,0 +1,338 @@ +24 +Coordinates from ORCA-job orca E -388.606884723442 + C 2.567953 0.878273 0.230609 + C 1.884471 -0.208013 0.484023 + C 0.490523 -0.544200 0.278738 + C 0.457800 -1.831569 -0.571635 + C -0.938190 -2.195251 -0.828739 + C -1.999419 -1.482242 -0.546460 + C -1.866473 -0.166129 0.096871 + C -0.471705 0.390552 -0.295177 + C -0.396912 1.818964 0.085617 + C -0.249316 2.807472 -0.824404 + H 3.660310 0.926004 0.474865 + H 2.208022 1.791090 -0.211415 + H 2.498807 -1.034383 0.949036 + H 0.088509 -0.877929 1.302346 + H 1.022203 -2.620094 -0.026185 + H 0.991728 -1.602507 -1.513913 + H -1.118177 -3.168769 -1.309292 + H -3.010516 -1.856495 -0.786287 + H -2.621675 0.516713 -0.285089 + H -1.820638 -0.260212 1.194937 + H 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