From 88f3c59c97cf4a3c8f0af2f04ac727548b18a164 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 29 Sep 2020 12:54:51 +0200 Subject: [PATCH] Fix tetrazine geometry --- static/data/structures/QUEST2/tetrazine.xyz | 16 ++++++++-------- 1 file changed, 8 insertions(+), 8 deletions(-) diff --git a/static/data/structures/QUEST2/tetrazine.xyz b/static/data/structures/QUEST2/tetrazine.xyz index 481b2380..73528775 100644 --- a/static/data/structures/QUEST2/tetrazine.xyz +++ b/static/data/structures/QUEST2/tetrazine.xyz @@ -1,10 +1,10 @@ 8 Tetrazine,^1A_g,CC3,aug-cc-pVTZ -C 0.00000000 0.00000000 0.66705080 -C 0.00000000 0.00000000 -0.66705080 -N 0.00000000 0.63194945 0.34996078 -N 0.00000000 -0.63194945 0.34996078 -N 0.00000000 0.63194945 -0.34996078 -N 0.00000000 -0.63194945 -0.34996078 -H 0.00000000 0.00000000 1.23730854 -H 0.00000000 0.00000000 -1.23730854 \ No newline at end of file +C 0.00000000 0.00000000 1.26054332 +C 0.00000000 0.00000000 -1.26054332 +N 0.00000000 1.19421138 0.66133002 +N 0.00000000 -1.19421138 0.66133002 +N 0.00000000 1.19421138 -0.66133002 +N 0.00000000 -1.19421138 -0.66133002 +H 0.00000000 0.00000000 2.33817427 +H 0.00000000 0.00000000 -2.33817427 \ No newline at end of file