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kilian 2026-06-11 12:13:26 +02:00
parent 0ac361bece
commit c48716c589
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TMS/orca.nmrspec Normal file
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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] 0
NMRREF[6] 0
NMREquiv
1 {1 5 9 13} end
2 {2 3 4 6 7 8 10 11 12 14 15 16} end
end #end equiv nucl block
END #essential end of input