Dateien nach "Vanilla/3,4-Dihydroxybenzaldehyd" hochladen

2026-07-15 10:34:35 +02:00
parent 23ecbc6641
commit 859bc51ed6
4 changed files with 466 additions and 0 deletions
@@ -0,0 +1,9 @@
+!PBE pcJ-3 autoaux tightscf
+
+%PAL NPROCS 4 END
+
+*xyzfile 0 1 orca_opt.xyz
+
+%eprnmr
+ Nuclei = all H {ssall}
+end