2020-07-23 17:27:44 +02:00
|
|
|
# Molecule : Maleimide
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : SOS-CC2,aug-cc-pVTZ
|
|
|
|
|
# geom :
|
|
|
|
|
# DOI :
|
|
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-08-13 11:00:49 +02:00
|
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.19 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.92 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false
|
|
|
|
|
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.41 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.99 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false
|
|
|
|
|
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ false
|
