From 8cbf374da8c71ead1b1bac67126ac33e24cdccab Mon Sep 17 00:00:00 2001 From: kilian Date: Thu, 27 Aug 2026 13:40:15 +0200 Subject: [PATCH] Dateien nach "Butadien/p_{0,10}" hochladen --- Butadien/p_{0,10}/orca.xyz | 26 ++++ Butadien/p_{0,10}/orca_opt.xyz | 26 ++++ Butadien/p_{0,10}/orca_trj.xyz | 260 +++++++++++++++++++++++++++++++++ 3 files changed, 312 insertions(+) create mode 100644 Butadien/p_{0,10}/orca.xyz create mode 100644 Butadien/p_{0,10}/orca_opt.xyz create mode 100644 Butadien/p_{0,10}/orca_trj.xyz diff --git a/Butadien/p_{0,10}/orca.xyz b/Butadien/p_{0,10}/orca.xyz new file mode 100644 index 0000000..116fb9f --- /dev/null +++ b/Butadien/p_{0,10}/orca.xyz @@ -0,0 +1,26 @@ +24 +Coordinates from ORCA-job orca E -388.640018006415 + C 2.41476309782214 0.48442419092783 -0.13650834171020 + C 1.11149822861244 -0.23377882350402 -0.35527467240722 + C -0.09502361600460 0.66941446285265 -0.02886212611414 + C -1.42600933396211 -0.01056818007556 -0.37504943792673 + C -2.65512833138896 0.73725051991999 0.09351490744580 + C -2.69066931037953 1.92268703453794 0.72499837620072 + C -1.45184182340493 -1.44558252200995 0.11762114586978 + C -0.35206078853832 -2.11322247486214 0.51696710811351 + C 1.03397693902995 -1.52725403849315 0.48429585745730 + C 3.35549431876657 0.70233654045118 -1.07099914311883 + H 2.58517402837961 0.85195159200029 0.89428998017812 + H 1.04501245822540 -0.51981267010762 -1.42928974490587 + H -0.00567500984319 1.63425960213085 -0.56887793726846 + H -0.08021667138772 0.90715468306362 1.05836017842302 + H -1.50963613478688 -0.05417118812444 -1.49180706306360 + H -3.61200319738628 0.22808926248855 -0.12828029025346 + H -1.77754604508210 2.48491286572810 0.97593762481449 + H -3.64873069321034 2.38154488154856 1.01441197655072 + H -2.43491944395504 -1.94631673617774 0.14982933062534 + H -0.45482745935732 -3.14833411255858 0.88543517395696 + H 1.75758653860216 -2.27336525463191 0.09005866652144 + H 1.37669776513972 -1.32048210572463 1.52640950038036 + H 4.28930221968150 1.23776629173061 -0.83841315618848 + H 3.22478326442783 0.35109517888956 -2.10876891358055 diff --git a/Butadien/p_{0,10}/orca_opt.xyz b/Butadien/p_{0,10}/orca_opt.xyz new file mode 100644 index 0000000..da700de --- /dev/null +++ b/Butadien/p_{0,10}/orca_opt.xyz @@ -0,0 +1,26 @@ +24 + + C 2.414763 0.484424 -0.136508 + C 1.111498 -0.233779 -0.355275 + C -0.095024 0.669414 -0.028862 + C -1.426009 -0.010568 -0.375049 + C -2.655128 0.737251 0.093515 + C -2.690669 1.922687 0.724998 + C -1.451842 -1.445583 0.117621 + C -0.352061 -2.113222 0.516967 + C 1.033977 -1.527254 0.484296 + C 3.355494 0.702337 -1.070999 + H 2.585174 0.851952 0.894290 + H 1.045012 -0.519813 -1.429290 + H -0.005675 1.634260 -0.568878 + H -0.080217 0.907155 1.058360 + H -1.509636 -0.054171 -1.491807 + H -3.612003 0.228089 -0.128280 + H -1.777546 2.484913 0.975938 + H -3.648731 2.381545 1.014412 + H -2.434919 -1.946317 0.149829 + H -0.454827 -3.148334 0.885435 + H 1.757587 -2.273365 0.090059 + H 1.376698 -1.320482 1.526410 + H 4.289302 1.237766 -0.838413 + H 3.224783 0.351095 -2.108769 diff --git a/Butadien/p_{0,10}/orca_trj.xyz b/Butadien/p_{0,10}/orca_trj.xyz new file mode 100644 index 0000000..296a389 --- /dev/null +++ b/Butadien/p_{0,10}/orca_trj.xyz @@ -0,0 +1,260 @@ +24 +Coordinates from ORCA-job orca E -388.619810891402 + C 2.307922 0.502502 -0.056521 + C 1.041091 -0.261592 -0.347440 + C -0.129340 0.596222 0.128613 + C -1.378737 -0.068369 -0.416048 + C -2.576003 0.746537 -0.075842 + C -2.503650 1.922126 0.530002 + C -1.430594 -1.405583 0.263550 + C -0.340960 -2.070302 0.622568 + C 1.042608 -1.568482 0.393457 + C 3.152722 0.838585 -1.041785 + H 2.519196 0.773906 0.970831 + H 0.928983 -0.398665 -1.435085 + H -0.017396 1.627141 -0.257908 + H -0.166411 0.525255 1.236052 + H -1.254842 -0.176143 -1.510944 + H -3.538617 0.331534 -0.349628 + H -1.572125 2.376182 0.821810 + H -3.408942 2.467863 0.751191 + H -2.395461 -1.841966 0.467300 + H -0.429549 -3.035328 1.112039 + H 1.570019 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