Dateien nach "Vanilla/p-Coumaricacid" hochladen
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5
Vanilla/p-Coumaricacid/orca.inp
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Vanilla/p-Coumaricacid/orca.inp
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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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Vanilla/p-Coumaricacid/orca_nmr.inp
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Vanilla/p-Coumaricacid/orca_nmr.inp
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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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Vanilla/p-Coumaricacid/orca_opt.xyz
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Vanilla/p-Coumaricacid/orca_opt.xyz
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C -2.271726 0.570798 0.318475
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C -1.316835 -0.244249 -0.205724
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C 0.129340 -0.114854 -0.075006
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C 2.359603 -0.996461 -0.603228
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O 4.303683 0.183832 0.253670
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C 2.142143 1.018152 0.751586
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H 2.990745 -1.754257 -1.096281
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H 4.738834 -0.545140 -0.227237
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H 2.625491 1.829652 1.314393
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H 0.139767 1.694641 1.148098
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9
Vanilla/p-Coumaricacid/orca_sscc.inp
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Vanilla/p-Coumaricacid/orca_sscc.inp
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! PBE pcJ-3 autoaux tightscf
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*xyzfile 0 1 orca_opt.xyz
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%PAL NPROCS 10 END
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%eprnmr
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Nuclei = all H {ssall}
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end
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Vanilla/p-Coumaricacid/orca_trj.xyz
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Vanilla/p-Coumaricacid/orca_trj.xyz
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Coordinates from ORCA-job orca E -572.377022444362
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Coordinates from ORCA-job orca E -572.384936781883
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Coordinates from ORCA-job orca E -572.389774274733
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Coordinates from ORCA-job orca E -572.391531667770
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Coordinates from ORCA-job orca E -572.391991291855
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Coordinates from ORCA-job orca E -572.392035511044
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Coordinates from ORCA-job orca E -572.392039837068
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Coordinates from ORCA-job orca E -572.392040716182
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Coordinates from ORCA-job orca E -572.392040879698
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O -4.029043 -0.730186 -0.616464
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