Dateien nach "Vanilla/p-Coumaricacid" hochladen

2026-07-16 14:07:38 +02:00
parent d974f3d1ec
commit 6ffc4248a4
5 changed files with 14131 additions and 0 deletions
@@ -0,0 +1,14 @@
+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] 31.11                         #31.77
+NMRREF[6] 179.73                        #188.10
+NMREquiv                             
+1	{6 11} end
+2	{7 10} end
+3	{15 19} end
+4	{16 18} end
+end                                   #end equiv nucl block
+END                                   #essential end of input