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Dateien nach "Vanilla/3,4-Dihydroxybenzaldehyd" hochladen

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kilian 2026-07-16 13:33:04 +02:00
parent 00fbb99ebb
commit 23e30cba2c
1 changed files with 3 additions and 3 deletions
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Vanilla/3,4-Dihydroxybenzaldehyd/orca.nmrspec
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@ -3,9 +3,9 @@ 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] 31.77
NMRREF[6] 188.10
NMRREF[1] 31.11 #31.77
NMRREF[6] 179.73 #188.10
#NMREquiv
#end #end equiv nucl block
END #essential end of input