Dateien nach "Kaffee/1-methylxanthine" hochladen

2026-08-12 13:23:52 +02:00
parent 4d0cb4216e
commit dff4c5c85c
2 changed files with 19 additions and 19 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 {14 15 16} end                   
 end                                   #end equiv nucl block