eprnmr
Type |
Status |
---|---|
CML extraction template |
|
HTML5 representation |
Attribute |
Value |
---|---|
source |
Orca log |
id |
eprnmr |
name |
EPR/NMR calculation section |
pattern |
\s*ORCA\sEPR\/NMR\s*CALCULATION\s* |
endPattern |
\s*DOMO-.VMO.* |
endPattern2 |
\s*\*{20,}.* |
endPattern3 |
~ |
endOffset |
1 |
repeat |
* |
xml:base |
job/eprnmr/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
Template definition
1<xi:include href="eprnmr/gmatrix.xml" />
2<xi:include href="eprnmr/zerofield.xml" />