Dateien nach "Butadien/p_{0,5}" hochladen
This commit is contained in:
@@ -0,0 +1,5 @@
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!PBE D4 DEF2-SVP OPT
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%PAL NPROCS 10 END
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* xyzfile 0 1 orca.xyz
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@@ -0,0 +1,5 @@
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!TPSS pcSseg-3 autoaux tightscf NMR
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%PAL NPROCS 10 END
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*xyzfile 0 1 orca_opt.xyz
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|
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|
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24
|
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Coordinates from ORCA-job orca E -388.653626206054
|
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|
||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
24
|
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Coordinates from ORCA-job orca E -388.653628089343
|
||||
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|
||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
H -3.372826 -1.940626 0.680387
|
||||
24
|
||||
Coordinates from ORCA-job orca E -388.653628426552
|
||||
C -3.197463 -0.044722 -0.254296
|
||||
C -2.340292 1.076090 -0.781326
|
||||
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||||
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
H 1.652353 1.294032 0.372443
|
||||
H 3.723176 -1.062031 0.303839
|
||||
H 4.000699 1.945585 1.065525
|
||||
H 5.344814 0.631430 1.071664
|
||||
H -0.883748 -1.342427 1.460254
|
||||
H -0.996531 -2.494959 0.125173
|
||||
H -3.372005 -1.940370 0.681519
|
||||
Reference in New Issue
Block a user