mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
|
# Molecule : Maleimide
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : SCS-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
|
||
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false
|
||
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false
|
||
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
|
||
|
|
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
|
||
|
|
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.03 _ _ false
|
||
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false
|
||
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
|
||
|
|
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false
|
||
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false
|