Dateien nach "Kaffee/1-methylxanthine" hochladen

2026-05-04 11:12:16 +02:00
parent 3a3f1777b1
commit 53469e5027
5 changed files with 61 additions and 0 deletions
@@ -0,0 +1,11 @@
+NMRShieldingFile = "orca_nmr"   #property file for shieldings
+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
+NMREquiv                             
+1 {14 15 16} end                   
+end                                   #end equiv nucl block
+END                                   #essential end of input