Dateien nach "Vanilla/Cinnamicacid" hochladen
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5
Vanilla/Cinnamicacid/orca.inp
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Vanilla/Cinnamicacid/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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5
Vanilla/Cinnamicacid/orca_nmr.inp
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Vanilla/Cinnamicacid/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/Cinnamicacid/orca_opt.xyz
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Vanilla/Cinnamicacid/orca_opt.xyz
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H -3.066449 2.106465 1.062208
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H -0.569054 2.051823 1.168206
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9
Vanilla/Cinnamicacid/orca_sscc.inp
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Vanilla/Cinnamicacid/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/Cinnamicacid/orca_trj.xyz
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Vanilla/Cinnamicacid/orca_trj.xyz
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Coordinates from ORCA-job orca E -497.282679218773
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Coordinates from ORCA-job orca E -497.288945230748
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Coordinates from ORCA-job orca E -497.291446939487
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Coordinates from ORCA-job orca E -497.291379147290
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Coordinates from ORCA-job orca E -497.291839025550
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Coordinates from ORCA-job orca E -497.291859822485
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Coordinates from ORCA-job orca E -497.291867870373
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Coordinates from ORCA-job orca E -497.291868981435
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Coordinates from ORCA-job orca E -497.291869351980
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Coordinates from ORCA-job orca E -497.291869427062
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O 3.831538 0.471754 0.491151
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H -0.569054 2.051823 1.168206
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