From 9cdb57208fafef696a3a6f049fab09fdc0abb587 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 27 May 2022 13:52:42 +0200 Subject: [PATCH] Fix dimethylaniline.xyz geometry Geometries must be in Angstrom. Thanks to Christof Holzer for pointing out this error! --- .../structures/QUEST6/dimethylaniline.xyz | 40 +++++++++---------- 1 file changed, 20 insertions(+), 20 deletions(-) diff --git a/static/data/structures/QUEST6/dimethylaniline.xyz b/static/data/structures/QUEST6/dimethylaniline.xyz index 5e48d80c..07ebaaa0 100644 --- a/static/data/structures/QUEST6/dimethylaniline.xyz +++ b/static/data/structures/QUEST6/dimethylaniline.xyz @@ -1,22 +1,22 @@ 20 Dimethylaniline,^1A_1,CCSD(T),cc-pVTZ -C 0.00000000 0.00000000 4.89686867 -C 2.25704297 0.00000000 3.55138467 -C -2.25704297 0.00000000 3.55138467 -C 2.27412639 0.00000000 0.92841898 -C -2.27412639 0.00000000 0.92841898 -C 0.00000000 0.00000000 -0.44595239 -C 2.36139267 0.00000000 -4.39675011 -C -2.36139267 0.00000000 -4.39675011 -N 0.00000000 0.00000000 -3.03916783 -H 4.05922248 0.00000000 -0.04344476 -H -4.05922248 0.00000000 -0.04344476 -H 4.03670718 0.00000000 4.54551891 -H -4.03670718 0.00000000 4.54551891 -H 0.00000000 0.00000000 6.93154996 -H 1.97020408 0.00000000 -6.40997108 -H -1.97020408 0.00000000 -6.40997108 -H 3.49800498 -1.66955347 -3.96565000 -H 3.49800498 1.66955347 -3.96565000 -H -3.49800498 1.66955347 -3.96565000 -H -3.49800498 -1.66955347 -3.96565000 \ No newline at end of file +C 0.00000000 0.00000000 2.59131130 +C 1.19437570 0.00000000 1.87931183 +C -1.19437570 0.00000000 1.87931183 +C 1.20341586 0.00000000 0.49129817 +C -1.20341586 0.00000000 0.49129817 +C 0.00000000 0.00000000 -0.23598784 +C 1.24959519 0.00000000 -2.32665996 +C -1.24959519 0.00000000 -2.32665996 +N 0.00000000 0.00000000 -1.60825836 +H 2.14804803 0.00000000 -0.02298998 +H -2.14804803 0.00000000 -0.02298998 +H 2.13613345 0.00000000 2.40538502 +H -2.13613345 0.00000000 2.40538502 +H 0.00000000 0.00000000 3.66801827 +H 1.04258710 0.00000000 -3.39201062 +H -1.04258710 0.00000000 -3.39201062 +H 1.85106452 -0.88348965 -2.09853161 +H 1.85106452 0.88348965 -2.09853161 +H -1.85106452 0.88348965 -2.09853161 +H -1.85106452 -0.88348965 -2.09853161