From 8c188fdb12e6ccfd628d35c61150ec0ffc175e32 Mon Sep 17 00:00:00 2001 From: kfir4444 Date: Mon, 6 May 2024 08:32:39 +0000 Subject: [PATCH] deploy: 3631196536372f34a6f8cb1d7bcd59e5373672bb --- _modules/arc/utils/scale.html | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/_modules/arc/utils/scale.html b/_modules/arc/utils/scale.html index fcd62f9b66..4869aef8a3 100644 --- a/_modules/arc/utils/scale.html +++ b/_modules/arc/utils/scale.html @@ -458,7 +458,7 @@

Source code for arc.utils.scale

                'coords': ((0.0, 0.0, 0.11289), (0.0, 0.938024, -0.263409),
                           (0.812353, -0.469012, -0.263409), (-0.812353, -0.469012, -0.263409))}
     oh_xyz = {'symbols': ('O', 'H'), 'isotopes': (16, 1), 'coords': ((0.0, 0.0, 0.0), (0.0, 0.0, 0.967))}
-    cl2_xyz = {'symbols': ('Cl', 'Cl'), 'isotopes': (35, 35), 'coords': ((0.0, 0.0, 0.0), (0.0, 0.0, 1.1))}
+    cl2_xyz = {'symbols': ('Cl', 'Cl'), 'isotopes': (35, 35), 'coords': ((0.0, 0.0, 0.995), (0.0, 0.0, -0.995))}
 
     c2h2 = ARCSpecies(label='C2H2', smiles='C#C', multiplicity=1, charge=0)
     c2h2.initial_xyz = c2h2_xyz