Dateien nach "Butadien/p_{0,0}" hochladen

2026-08-27 11:51:42 +02:00
parent 559821fb4a
commit 17795ae060
1 changed files with 4 additions and 3 deletions
@@ -5,7 +5,8 @@ PrintLevel = 0                        #PrintLevel for debugging info
 NMRCoal = 1.0                         #threshold for merged lines [Hz] (default 1)
 NMRREF[1] 31.11                         #31.77
 NMRREF[6] 179.73                        #188.10
-#NMREquiv                             
-                    
-#end                                   #end equiv nucl block
+NMREquiv                             
+1 {0 1} end
+2 {2 3 4 5} end
+end                                   #end equiv nucl block
 END                                   #essential end of input