20 lines
723 B
Plaintext
20 lines
723 B
Plaintext
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 7} end
|
|
2 {1 6} end
|
|
3 {2 5} end
|
|
4 {3 4} end
|
|
5 {8 16} end
|
|
6 {9 17} end
|
|
7 {10 15} end
|
|
8 {11 14} end
|
|
9 {12 13} end
|
|
end #end equiv nucl block
|
|
END #essential end of input
|