Dateien nach "Kaffee/paraxanthine" hochladen
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Kaffee/paraxanthine/orca_trj.xyz
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C -2.762326 -0.528715 0.198177
|
||||
N -1.898561 -1.535127 0.035126
|
||||
H -3.892828 1.888204 0.291687
|
||||
O 2.815176 -1.239497 -0.390307
|
||||
O 0.264380 2.605544 0.133079
|
||||
C -2.803382 1.993018 0.449110
|
||||
C 2.769769 1.449840 -0.182500
|
||||
H -3.850947 -0.642627 0.289044
|
||||
H 3.285478 1.280329 -1.147827
|
||||
H 3.460878 1.145088 0.627374
|
||||
H 2.488126 2.511556 -0.074831
|
||||
H -2.386807 2.732388 -0.259084
|
||||
H -2.614134 2.363774 1.476479
|
||||
H 0.646715 -2.501211 -0.284586
|
||||
21
|
||||
Coordinates from ORCA-job orca E -639.914875175337
|
||||
N 1.538990 0.667376 -0.119400
|
||||
C 1.711847 -0.731498 -0.243810
|
||||
N 0.542209 -1.489587 -0.190685
|
||||
C 0.310643 1.377121 0.049491
|
||||
C -0.808729 0.470830 0.100473
|
||||
C -0.692575 -0.913073 -0.024079
|
||||
N -2.169485 0.702061 0.241681
|
||||
C -2.762371 -0.528753 0.198159
|
||||
N -1.898613 -1.535162 0.035083
|
||||
H -3.892971 1.887964 0.292015
|
||||
O 2.815294 -1.239313 -0.389898
|
||||
O 0.264285 2.605599 0.132768
|
||||
C -2.803488 1.993055 0.448835
|
||||
C 2.769896 1.449709 -0.182485
|
||||
H -3.850994 -0.642611 0.289064
|
||||
H 3.284288 1.282443 -1.148930
|
||||
H 3.462121 1.142963 0.625625
|
||||
H 2.488362 2.511199 -0.072104
|
||||
H -2.387319 2.732216 -0.259876
|
||||
H -2.613699 2.364268 1.475943
|
||||
H 0.646834 -2.501191 -0.284080
|
||||
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Reference in New Issue
Block a user