Dateien nach "Vanilla/3-Hydroxybenzaldehyd" hochladen

2026-07-16 13:34:32 +02:00
parent f93c6fbe72
commit a88b5bc762
5 changed files with 382 additions and 0 deletions
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+! PBE pcJ-3 autoaux tightscf  
+
+*xyzfile 0 1 orca_opt.xyz
+
+%PAL NPROCS 10 END
+
+%eprnmr
+ Nuclei = all H {ssall}
+end