mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
30 lines
3.2 KiB
Plaintext
30 lines
3.2 KiB
Plaintext
# Molecule : Naphthalene
|
|
# Comment :
|
|
# code :
|
|
# method : ADC(2.5),aug-cc-pVTZ
|
|
# geom : CC3/cc-pVTZ
|
|
# article : QUEST5-1
|
|
|
|
# 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_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,33 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,79 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5,56 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5,85 _ _ false
|
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,88 _ _ true
|
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5,98 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5,95 _ _ false
|
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6,08 _ _ true
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6,26 _ _ false
|
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6,35 _ _ false
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6,46 _ _ false
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,12 _ _ true
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,11 _ _ true
|
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4,43 _ _ true
|
|
1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,62 _ _ true
|
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,82 _ _ true
|
|
1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,46 _ _ true
|
|
1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6,15 _ _ true
|
|
1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6,37 _ _ true
|