added G2-srDFT.bib

2019-03-28 15:14:31 +01:00 · 2019-03-28 15:14:31 +01:00 · 694a342953
commit 694a342953
parent a68c74e228
2 changed files with 14835 additions and 0 deletions
--- a/Big_data/Small_core/script.sh
+++ b/Big_data/Small_core/script.sh
@ -0,0 +1,11 @@
+
+atom=$1
+mol=${atom}2
+file=$2
+
+Eatom=`grep -w "${atom}" $file  | cut -d "-" -f 2`
+Emol=` grep -w "${mol}"  $file  | cut -d "-" -f 2`
+Eatom=-${Eatom}
+Emol=-${Emol}
+de=`echo "($Eatom * 2 - $Emol) * 627.509608" | bc `
+echo $de
--- a/Manuscript/G2-srDFT.bib
+++ b/Manuscript/G2-srDFT.bib