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 : TBE(FC),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) 3.80 87.6 0.000 false
|
||
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.52 85.9 _ false
|
||
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 88.2 0.025 false
|
||
|
|
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 89.1 0.373 false
|
||
|
|
1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.20 89.1 0.034 false
|
||
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.57 96.3 _ false
|
||
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 98.4 _ false
|
||
|
|
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 96.9 _ false
|
||
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.32 96.1 _ false
|