Files
nmrproject/Butadien/p_{0,2}/orca_opt.xyz
T

23 lines
844 B
Plaintext

20
C -2.285980 0.353763 -0.195471
C -1.688450 -1.026040 -0.286331
C -0.165875 -0.994419 -0.478295
C 0.494296 0.025829 0.458387
C 2.001284 0.027558 0.444898
C 2.806276 -0.714844 -0.335323
C -0.050515 1.443806 0.165603
C -1.546332 1.465471 -0.008244
H -3.381900 0.441800 -0.290971
H -1.948883 -1.601622 0.633331
H -2.167820 -1.588275 -1.117447
H 0.261853 -2.004529 -0.311355
H 0.069295 -0.719647 -1.530399
H 0.177477 -0.222214 1.500654
H 2.466284 0.741720 1.150914
H 2.413180 -1.441547 -1.063906
H 3.901649 -0.623576 -0.271126
H 0.246351 2.139381 0.981597
H 0.442229 1.847665 -0.750394
H -2.044418 2.449723 0.023198