From a10607bc5474856a1c70a02fb51f528ba172247b Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 29 Sep 2020 15:41:50 +0200 Subject: [PATCH] Fix thioacetone.xyz --- static/data/structures/QUEST3/thioacetone.xyz | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/static/data/structures/QUEST3/thioacetone.xyz b/static/data/structures/QUEST3/thioacetone.xyz index 98101097..54af8653 100644 --- a/static/data/structures/QUEST3/thioacetone.xyz +++ b/static/data/structures/QUEST3/thioacetone.xyz @@ -1,5 +1,5 @@ 10 -Tetrazine,^1A_1,CC3,aug-cc-pVTZ +Thioacetone,^1A_1,CC3,aug-cc-pVTZ C 0.00000000 0.00000000 0.36235955 C 0.00000000 1.26230829 1.16781524 C 0.00000000 -1.26230829 1.16781524