Dateien nach "Butadien/p_{0,7}" hochladen

2026-08-27 13:39:17 +02:00
parent fb3b72fd3b
commit ea7aeab53e
2 changed files with 94 additions and 0 deletions
@@ -0,0 +1,16 @@
+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 5} end
+2 {1 4} end
+3 {2 3} end
+4 {6 15} end
+5 {7 8 13 14} end
+6 {9 10 11 12} end
+end                                   #end equiv nucl block
+END                                   #essential end of input