kilian/nmrproject
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

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

Browse Source
This commit is contained in:
kilian 2026-07-16 13:33:04 +02:00
parent 00fbb99ebb
commit 23e30cba2c
1 changed files with 3 additions and 3 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
Vanilla/3,4-Dihydroxybenzaldehyd/orca.nmrspec
View File

@ -3,8 +3,8 @@ NMRCouplingFile = "orca_sscc" #property file for couplings
NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400) NMRSpecFreq = 80.00 #spectrometer freq [MHz] (default 400)
PrintLevel = 0 #PrintLevel for debugging info PrintLevel = 0 #PrintLevel for debugging info
NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1) NMRCoal = 1.0 #threshold for merged lines [Hz] (default 1)
NMRREF[1] 31.77 NMRREF[1] 31.11 #31.77
NMRREF[6] 188.10 NMRREF[6] 179.73 #188.10
#NMREquiv #NMREquiv
#end #end equiv nucl block #end #end equiv nucl block