Dateien nach "Butadien/p_{0,18}" hochladen

2026-08-27 14:59:03 +02:00
parent 51737d8e1c
commit 0fd6293b37
2 changed files with 145 additions and 0 deletions
@@ -0,0 +1,21 @@
+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 9} end
+2 {1 8} end
+3 {2 7} end
+4 {3 6} end
+5 {4 5} end
+6 {10 21} end
+7 {11 20} end
+8 {12 19} end
+9 {13 18} end
+10 {14 17} end
+11 {15 16} end
+end                                   #end equiv nucl block
+END                                   #essential end of input