From 1a398bbb509b2939cb09eebc349c9da62aaf0e82 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 17 Feb 2020 10:51:58 +0100 Subject: [PATCH] Delete file on bad branch --- static/data/abs/acetone_exp.dat | 16 ---------------- 1 file changed, 16 deletions(-) delete mode 100644 static/data/abs/acetone_exp.dat diff --git a/static/data/abs/acetone_exp.dat b/static/data/abs/acetone_exp.dat deleted file mode 100644 index a856fd79..00000000 --- a/static/data/abs/acetone_exp.dat +++ /dev/null @@ -1,16 +0,0 @@ -# Molecule : Acetone -# Comment : -# code : -# method : experimental -# geom : CC3,aug-cc-pVTZ -# DOI : 10.1021/acs.jctc.9b01216 - -# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe -####################### ####################### ######################################## ############# ####### ################### ############## -# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.36 _ _ false - 1 1 A_1 1 1 A_2 (n \rightarrow 3p) 7.36 _ _ false - 1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.41 _ _ false - 1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.45 _ _ false - 1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.15 _ _ false