Dateien nach "Butadien/p_{0,11}" hochladen

2026-08-27 14:35:48 +02:00
parent 5320ed5f43
commit 5594164cfa
2 changed files with 57 additions and 0 deletions
@@ -0,0 +1,12 @@
+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 {0 1 2 3 4 5} end
+2 {6 7 8 9 10 11} end
+end                                   #end equiv nucl block
+END                                   #essential end of input