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kilian
2026-05-04 11:12:16 +02:00
parent 3a3f1777b1
commit 53469e5027
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Kaffee/1-methylxanthine/orca_nmr.inp
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!TPSS pcSseg-3 autoaux tightscf NMR
*xyzfile 0 1 orca_opt.xyz