From d7925d5398e3d471b131cf2d035838af477a879b Mon Sep 17 00:00:00 2001 From: bing Date: Sun, 10 Feb 2019 18:29:01 +0100 Subject: [PATCH] gdb9 db updated --- gdb9/README.md | 1 + 1 file changed, 1 insertion(+) diff --git a/gdb9/README.md b/gdb9/README.md index 69594cfb1..a57eb6abd 100644 --- a/gdb9/README.md +++ b/gdb9/README.md @@ -4,5 +4,6 @@ Notes on files - `diss/`: molecules that didn't survive geometry optimization (optg), i.e., dissociated into fragments. - `new.g/`: molecules whose connectivity changed after optg - `ni6/`: amons containing 6 heavy atoms + - The second line of `*.xyz` file corresponds to the total energy (in kcal/mol) calculated at the level of theory MOLPRO2018/DF-B3LYP/VTZ - `templ.com`: a template input file for optg by Molpro