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