From 155977ad03ab8006f1aa40f98928558824e871fc Mon Sep 17 00:00:00 2001 From: kilian Date: Mon, 4 May 2026 11:11:08 +0200 Subject: [PATCH] Dateien nach "Kaffee/paraxanthine" hochladen --- Kaffee/paraxanthine/orca_trj.xyz | 368 +++++++++++++++++++++++++++++++ 1 file changed, 368 insertions(+) create mode 100644 Kaffee/paraxanthine/orca_trj.xyz diff --git a/Kaffee/paraxanthine/orca_trj.xyz b/Kaffee/paraxanthine/orca_trj.xyz new file mode 100644 index 0000000..4cb5a73 --- /dev/null +++ b/Kaffee/paraxanthine/orca_trj.xyz @@ -0,0 +1,368 @@ +21 +Coordinates from ORCA-job orca E -639.886485523863 + N 1.580800 0.702700 -0.227900 + C 1.706200 -0.737400 -0.212600 + N 0.534000 -1.567100 -0.350300 + C 0.323100 1.360000 0.027400 + C -0.812300 0.455300 0.081700 + C -0.696700 -0.932200 -0.066200 + N -2.188600 0.699000 0.278300 + C -2.851200 -0.520500 0.253200 + N -1.953700 -1.518800 0.042600 + H -3.897300 1.934400 0.369500 + O 2.813600 -1.255800 -0.169300 + O 0.284900 2.574400 0.159100 + C -2.828696 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