Dateien nach "Kaffee/xanthine" hochladen

2026-08-12 13:21:34 +02:00
parent 666bdb2e65
commit 47aae74c36
2 changed files with 24 additions and 22 deletions
@@ -2,7 +2,9 @@ NMRShieldingFile = "orca_nmr"   #property file for shieldings
 NMRCouplingFile  = "orca_sscc"  #property file for couplings
 NMRSpecFreq = 100.00                   #spectrometer freq [MHz] (default 400)
 PrintLevel = 0                        #PrintLevel for debugging info
-NMRCoal = 1.0                         #threshold for merged lines [Hz] (default 1)
+NMRCoal = 1.0                         #threshold for merged lines 
+NMRREF[1] 31.11                                      
+NMRREF[6] 179.73                      
 #NMREquiv                             
                    
 #end                                   #end equiv nucl block