Dateien nach "Vanilla/4-Hydroxybenzaldehyd" hochladen

2026-07-16 14:04:13 +02:00
parent e0fbe2b89e
commit c1ef4ba8b4
5 changed files with 232 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	{3 8} end
+2	{4 7} end
+3	{10 14} end
+4	{11 13} end
+end                                   #end equiv nucl block
+END                                   #essential end of input