From 17795ae06011de1b495cf1cc34141131323471ad Mon Sep 17 00:00:00 2001
From: kilian <Kilian.seng@web.de>
Date: Thu, 27 Aug 2026 11:51:42 +0200
Subject: [PATCH] Dateien nach "Butadien/p_{0,0}" hochladen

---
 Butadien/p_{0,0}/orca.nmrspec | 7 ++++---
 1 file changed, 4 insertions(+), 3 deletions(-)

diff --git a/Butadien/p_{0,0}/orca.nmrspec b/Butadien/p_{0,0}/orca.nmrspec
index 1077163..ee11571 100644
--- a/Butadien/p_{0,0}/orca.nmrspec
+++ b/Butadien/p_{0,0}/orca.nmrspec
@@ -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