From c7f504bd78508e0c9fdddb6df4389b23cf5558e8 Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 13:50:26 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,11}" hochladen --- Butadien/p_{0,11}/orca.xyz | 14 +++++ Butadien/p_{0,11}/orca_opt.xyz | 14 +++++ Butadien/p_{0,11}/orca_trj.xyz | 98 ++++++++++++++++++++++++++++++++++ 3 files changed, 126 insertions(+) create mode 100644 Butadien/p_{0,11}/orca.xyz create mode 100644 Butadien/p_{0,11}/orca_opt.xyz create mode 100644 Butadien/p_{0,11}/orca_trj.xyz diff --git a/Butadien/p_{0,11}/orca.xyz b/Butadien/p_{0,11}/orca.xyz new file mode 100644 index 0000000..1e3b878 --- /dev/null +++ b/Butadien/p_{0,11}/orca.xyz @@ -0,0 +1,14 @@ +12 +Coordinates from ORCA-job orca E -231.784913297149 + C -1.03500150794028 0.94826457463763 -0.04034937811887 + C 0.30373339578631 1.37128089143138 -0.01244008768732 + C 1.33848285133886 0.42267182773709 0.02794698391876 + C 1.03521005471016 -0.94841768184978 0.04035679950683 + C -0.30366117311720 -1.37103805685584 0.01243828369040 + C -1.33865699206841 -0.42271680724719 -0.02795043848820 + H -1.84682623894507 1.69133022581702 -0.07191866204954 + H 0.54213889447050 2.44601112656991 -0.02212192943946 + H 2.38814928162150 0.75431253584978 0.04982171764441 + H 1.84695430938718 -1.69143131239691 0.07192315739821 + H -0.54228903199698 -2.44578670049759 0.02211438398218 + H -2.38823384324659 -0.75448162319551 -0.04982083035739 diff --git a/Butadien/p_{0,11}/orca_opt.xyz b/Butadien/p_{0,11}/orca_opt.xyz new file mode 100644 index 0000000..04d0157 --- /dev/null +++ b/Butadien/p_{0,11}/orca_opt.xyz @@ -0,0 +1,14 @@ +12 + + C -1.035002 0.948265 -0.040349 + C 0.303733 1.371281 -0.012440 + C 1.338483 0.422672 0.027947 + C 1.035210 -0.948418 0.040357 + C -0.303661 -1.371038 0.012438 + C -1.338657 -0.422717 -0.027950 + H -1.846826 1.691330 -0.071919 + H 0.542139 2.446011 -0.022122 + H 2.388149 0.754313 0.049822 + H 1.846954 -1.691431 0.071923 + H -0.542289 -2.445787 0.022114 + H -2.388234 -0.754482 -0.049821 diff --git a/Butadien/p_{0,11}/orca_trj.xyz b/Butadien/p_{0,11}/orca_trj.xyz new file mode 100644 index 0000000..db3749d --- /dev/null +++ b/Butadien/p_{0,11}/orca_trj.xyz @@ -0,0 +1,98 @@ +12 +Coordinates from ORCA-job orca E -231.778552888275 + C -1.034053 0.942913 -0.040226 + C 0.270566 1.331211 -0.012664 + C 1.324292 0.409114 0.027760 + C 1.011018 -0.947536 0.039707 + C -0.284423 -1.359327 0.012721 + C -1.305412 -0.411205 -0.027247 + H -1.835884 1.697643 -0.071760 + H 0.548309 2.374097 -0.020903 + H 2.364438 0.753955 0.049207 + H 1.831680 -1.642609 0.070855 + H -0.533757 -2.414488 0.021872 + H -2.356774 -0.733769 -0.049322 +12 +Coordinates from ORCA-job orca E -231.784259065960 + C -1.042623 0.947959 -0.040531 + C 0.289393 1.356568 -0.012568 + C 1.337475 0.420069 0.027942 + C 1.026391 -0.950353 0.040153 + C -0.299977 -1.372268 0.012539 + C -1.331758 -0.422165 -0.027779 + H -1.847506 1.697604 -0.072040 + H 0.561669 2.424280 -0.021292 + H 2.382286 0.761793 0.049544 + H 1.858953 -1.670150 0.071936 + H -0.550237 -2.443543 0.021887 + H -2.384066 -0.749797 -0.049791 +12 +Coordinates from ORCA-job orca E -231.784773510080 + C -1.041030 0.948557 -0.040504 + C 0.298150 1.366618 -0.012509 + C 1.339226 0.422543 0.027961 + C 1.032459 -0.950312 0.040314 + C -0.303874 -1.374130 0.012478 + C -1.338714 -0.424644 -0.027926 + H -1.849074 1.694906 -0.072029 + H 0.558151 2.438190 -0.021592 + H 2.386185 0.760258 0.049675 + H 1.858404 -1.679905 0.072052 + H -0.550631 -2.447447 0.021931 + H -2.389250 -0.754636 -0.049851 +12 +Coordinates from ORCA-job orca E -231.784883115482 + C -1.037970 0.948337 -0.040426 + C 0.302430 1.370967 -0.012470 + C 1.338585 0.422842 0.027946 + C 1.035067 -0.949575 0.040371 + C -0.304535 -1.373071 0.012448 + C -1.339974 -0.424348 -0.027962 + H -1.848495 1.692517 -0.071977 + H 0.551278 2.444114 -0.021858 + H 2.387174 0.757233 0.049751 + H 1.853728 -1.686175 0.072019 + H -0.547629 -2.447119 0.021999 + H -2.389659 -0.755725 -0.049842 +12 +Coordinates from ORCA-job orca E -231.784908374285 + C -1.035796 0.948180 -0.040369 + C 0.303771 1.371978 -0.012451 + C 1.338017 0.422622 0.027937 + C 1.035640 -0.948930 0.040376 + C -0.304089 -1.371737 0.012439 + C -1.339293 -0.423365 -0.027958 + H -1.847534 1.691333 -0.071936 + H 0.545563 2.446008 -0.022034 + H 2.387472 0.755066 0.049793 + H 1.849554 -1.689742 0.071964 + H -0.544544 -2.446166 0.022062 + H -2.388761 -0.755248 -0.049823 +12 +Coordinates from ORCA-job orca E -231.784912563236 + C -1.035077 0.948208 -0.040351 + C 0.303803 1.371641 -0.012444 + C 1.338130 0.422572 0.027940 + C 1.035417 -0.948595 0.040365 + C -0.303728 -1.371156 0.012439 + C -1.338736 -0.422829 -0.027951 + H -1.847009 1.691191 -0.071921 + H 0.542969 2.446138 -0.022103 + H 2.387798 0.754371 0.049812 + H 1.847612 -1.691052 0.071934 + H -0.542928 -2.445788 0.022098 + H -2.388253 -0.754700 -0.049818 +12 +Coordinates from ORCA-job orca E -231.784913297149 + C -1.035002 0.948265 -0.040349 + C 0.303733 1.371281 -0.012440 + C 1.338483 0.422672 0.027947 + C 1.035210 -0.948418 0.040357 + C -0.303661 -1.371038 0.012438 + C -1.338657 -0.422717 -0.027950 + H -1.846826 1.691330 -0.071919 + H 0.542139 2.446011 -0.022122 + H 2.388149 0.754313 0.049822 + H 1.846954 -1.691431 0.071923 + H -0.542289 -2.445787 0.022114 + H -2.388234 -0.754482 -0.049821