diff --git a/Butadien/p_{0,14}/orca.xyz b/Butadien/p_{0,14}/orca.xyz new file mode 100644 index 0000000..fe2910a --- /dev/null +++ b/Butadien/p_{0,14}/orca.xyz @@ -0,0 +1,28 @@ +26 +Coordinates from ORCA-job orca E -389.819616033257 + C -2.15500337510175 2.06859126927605 -0.28136689246186 + C -2.01233287202482 0.91103397140018 0.38648379159605 + C -1.17738626877912 -0.26881682112102 -0.06411437817201 + C -2.10301722861712 -1.41855044350966 -0.41119528828304 + C -2.13372337983773 -2.63650561866069 0.15743219552947 + C -0.10110868495487 -0.62404624782108 0.97871795771095 + C 0.86512765330811 0.51919328046884 1.31915279710406 + C 1.66071017674637 1.09804027025311 0.12969207220996 + C 2.46093050004736 0.07915755232030 -0.63278309870959 + C 3.80356683796317 0.01483375442858 -0.66667138527325 + H -2.78880387279320 2.88315597818756 0.10285368527298 + H -1.64332173532164 2.24453910856894 -1.24318647361658 + H -2.54679436760900 0.76629136650567 1.34443813188317 + H -0.67614617190320 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