Dateien nach "Kaffee/7-methylxanthine" hochladen

2026-05-04 11:14:12 +02:00
parent 1b785b8135
commit 45f43fe457
5 changed files with 12512 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 {13 15 16} end                
+end                                   #end equiv nucl block
+END                                   #essential end of input