From 64b78ec3bf326a70a5aa06bfe6a8524e7fe14c08 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 17 Feb 2020 11:35:26 +0100 Subject: [PATCH] Add acetone exp missing file --- static/data/abs/acetone_exp.dat | 16 ++++++++++++++++ 1 file changed, 16 insertions(+) create mode 100644 static/data/abs/acetone_exp.dat diff --git a/static/data/abs/acetone_exp.dat b/static/data/abs/acetone_exp.dat new file mode 100644 index 00000000..a856fd79 --- /dev/null +++ b/static/data/abs/acetone_exp.dat @@ -0,0 +1,16 @@ +# 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