Dateien nach "Butadien/p_{0,17}" hochladen

2026-08-27 14:56:00 +02:00
parent ef503564d5
commit 51737d8e1c
2 changed files with 160 additions and 0 deletions
@@ -0,0 +1,23 @@
+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 25} end
+7 {11 24} end
+8 {12 23} end
+9 {13 22} end
+10 {14 21} end
+11 {15 20} end
+12 {16 19} end
+13 {17 18} end 
+end                                   #end equiv nucl block
+END                                   #essential end of input