eprnmr

Table 439. Implementation level

TypeStatus
CML extraction template

Total implementation

HTML5 representation

Total implementation


Table attributesTable. Template attributes

AttributeValue
source Orca log
ideprnmr
nameEPR/NMR calculation section
pattern\s*ORCA\sEPR\/NMR\s*CALCULATION\s*
endPattern\s*DOMO-.VMO.*
endPattern2\s*\*{20,}.*
endPattern3~
endOffset1
repeat*
xml:baseeprnmr/eprnmr.xml


Comment. 

------------------------------------------------------------------------------
                                ORCA EPR/NMR CALCULATION
------------------------------------------------------------------------------
...

DOMO->SOMO (beta ->beta )  :     0.917      1.080
SOMO->SOMO (alpha->beta )  :    -0.029     -0.343
DOMO->VMO  (beta ->alpha)  :    -0.122      0.022