16 lines
660 B
Plaintext
16 lines
660 B
Plaintext
NMRShieldingFile = "orca_nmr" #property file for shieldings
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NMRCouplingFile = "orca_sscc" #property file for couplings
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NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400)
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PrintLevel = 0 #PrintLevel for debugging info
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NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
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NMRREF[1] 31.11 #31.77
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NMRREF[6] 179.73 #188.10
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NMREquiv
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1 {0 3} end
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2 {1 2} end
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3 {4 8} end
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4 {5 9} end
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5 {6 7} end
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end #end equiv nucl block
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END #essential end of input
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