From 9c21ddcc1c233604fc5f09da0b8be77cb6ee65dc Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 14:12:40 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,15}" hochladen --- Butadien/p_{0,15}/orca.xyz | 24 +++ Butadien/p_{0,15}/orca_opt.xyz | 24 +++ Butadien/p_{0,15}/orca_trj.xyz | 264 +++++++++++++++++++++++++++++++++ 3 files changed, 312 insertions(+) create mode 100644 Butadien/p_{0,15}/orca.xyz create mode 100644 Butadien/p_{0,15}/orca_opt.xyz create mode 100644 Butadien/p_{0,15}/orca_trj.xyz diff --git a/Butadien/p_{0,15}/orca.xyz b/Butadien/p_{0,15}/orca.xyz new file mode 100644 index 0000000..06f283c --- /dev/null +++ b/Butadien/p_{0,15}/orca.xyz @@ -0,0 +1,24 @@ +22 +Coordinates from ORCA-job orca E -312.580905976161 + C 3.90172289657060 -0.57758748244616 1.16396253500738 + C 2.58153222737980 -0.68507604309336 1.39277004134833 + C 1.55582603527464 0.37539089279092 1.10989671941417 + C 0.48729567273800 -0.06713072950174 0.09508710664243 + C -0.58452947618628 0.99886069246924 -0.15155307910479 + C -1.63184328297240 0.62748294896534 -1.22127322481264 + C -2.47364287876465 -0.56990814822853 -0.87507312088899 + C -3.79631667715506 -0.54119081643226 -0.63517997639839 + H 4.33812487000574 0.34573531525870 0.74594425298751 + H 4.59689427610651 -1.40170482109930 1.38846852846169 + H 2.18931565904929 -1.63282658985812 1.80926400638608 + H 2.05773835896838 1.29949881603018 0.74874312790372 + H 1.04260379555063 0.65134312112542 2.06042179778703 + H 0.98525588121895 -0.32788286385647 -0.86549098540887 + H 0.01363780368524 -1.00673161369500 0.45573784194494 + H -0.08747758488417 1.94521933040905 -0.45983481311499 + H -1.10764495581056 1.22486615030411 0.80419027054621 + H -1.09892275890057 0.43366136614988 -2.18087704030010 + H -2.29441398258462 1.50046185029220 -1.40114621043483 + H -1.94713993920147 -1.54002580126269 -0.80685114062637 + H -4.36971679601950 0.40001105869787 -0.69436291501820 + H -4.35829914406851 -1.45246863301930 -0.37674672232130 diff --git a/Butadien/p_{0,15}/orca_opt.xyz b/Butadien/p_{0,15}/orca_opt.xyz new file mode 100644 index 0000000..116bacb --- /dev/null +++ b/Butadien/p_{0,15}/orca_opt.xyz @@ -0,0 +1,24 @@ +22 + + C 3.901723 -0.577587 1.163963 + C 2.581532 -0.685076 1.392770 + C 1.555826 0.375391 1.109897 + C 0.487296 -0.067131 0.095087 + C -0.584529 0.998861 -0.151553 + C -1.631843 0.627483 -1.221273 + C -2.473643 -0.569908 -0.875073 + C -3.796317 -0.541191 -0.635180 + H 4.338125 0.345735 0.745944 + H 4.596894 -1.401705 1.388469 + H 2.189316 -1.632827 1.809264 + H 2.057738 1.299499 0.748743 + H 1.042604 0.651343 2.060422 + H 0.985256 -0.327883 -0.865491 + H 0.013638 -1.006732 0.455738 + H -0.087478 1.945219 -0.459835 + H -1.107645 1.224866 0.804190 + H -1.098923 0.433661 -2.180877 + H -2.294414 1.500462 -1.401146 + H -1.947140 -1.540026 -0.806851 + H -4.369717 0.400011 -0.694363 + H -4.358299 -1.452469 -0.376747 diff --git a/Butadien/p_{0,15}/orca_trj.xyz b/Butadien/p_{0,15}/orca_trj.xyz new file mode 100644 index 0000000..bf1d1fc --- /dev/null +++ b/Butadien/p_{0,15}/orca_trj.xyz @@ -0,0 +1,264 @@ +22 +Coordinates from ORCA-job orca E -312.566205624566 + C 3.801102 -0.481844 1.175054 + C 2.494991 -0.734834 1.382064 + C 1.475221 0.268366 1.061017 + C 0.458847 -0.173561 0.036045 + C -0.512375 0.971461 -0.176796 + C -1.576682 0.629104 -1.190772 + C -2.384834 -0.549656 -0.774707 + C -3.699388 -0.481838 -0.589169 + H 4.025026 0.495964 0.763918 + H 4.547262 -1.230764 1.415969 + H 2.198976 -1.692193 1.790796 + H 1.965741 1.191300 0.715742 + H 0.908503 0.510784 2.001315 + H 0.992617 -0.318204 -0.927048 + H -0.055565 -1.100852 0.311976 + H 0.017868 1.866527 -0.560474 + H -1.028128 1.270896 0.757882 + H -1.158127 0.454793 -2.204547 + H -2.264274 1.500243 -1.212572 + H -1.823919 -1.481707 -0.630421 + H -4.172783 0.473220 -0.752642 + H -4.210079 -1.387207 -0.286533 +22 +Coordinates from ORCA-job orca E -312.577533730564 + C 3.916208 -0.500743 1.199680 + C 2.598745 -0.717566 1.407426 + C 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