mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 02:16:11 +02:00
24 lines
2.3 KiB
Plaintext
24 lines
2.3 KiB
Plaintext
# Molecule : Benzoquinone
|
|
# 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_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
|
|
1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false
|
|
1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
|
|
1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ false
|
|
1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.46 _ _ false
|
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ false
|
|
1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ false
|
|
1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false
|
|
1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
|
|
1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false
|
|
1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
|