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