Dateien nach "Kaffee/7-methylxanthine" hochladen

2026-08-12 13:23:18 +02:00
parent 3681128cf8
commit 12af929afb
2 changed files with 20 additions and 20 deletions
@@ -3,8 +3,8 @@ NMRCouplingFile  = "orca_sscc"  #property file for couplings
 NMRSpecFreq = 80.00                   #spectrometer freq [MHz] (default 400)
 PrintLevel = 0                        #PrintLevel for debugging info
 NMRCoal = 1.0                         #threshold for merged lines [Hz] (default 1)
-NMRREF[1] 31.77                      
-NMRREF[6] 188.10
+NMRREF[1] 31.11                                      
+NMRREF[6] 179.73  
 NMREquiv                             
 1 {13 15 16} end                
 end                                   #end equiv nucl block