Files
nmrproject/Butadien/p_{0,1}/orca_opt.xyz
T

17 lines
592 B
Plaintext

14
C 2.831189 -0.220113 0.705959
C 1.494764 -0.307656 0.497770
C 0.743541 0.613147 -0.332614
C -0.602270 0.582178 -0.583690
C -1.560445 -0.378021 -0.072057
C -2.884566 -0.351423 -0.360288
H 3.430437 0.579731 0.239815
H 3.364391 -0.940147 1.344460
H 0.939839 -1.126666 0.986945
H 1.332463 1.418726 -0.805198
H -1.015894 1.364842 -1.243608
H -1.183558 -1.175687 0.591085
H -3.579516 -1.099691 0.049151
H -3.310374 0.424815 -1.017727