mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
# Molecule : Naphthalene
|
|
# Comment :
|
|
# code :
|
|
# method : CCSDR(3),aug-cc-pVTZ
|
|
# geom : CC3/cc-pVTZ
|
|
# set : QUEST#5,0
|
|
|
|
# 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) 4.39 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.67 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false
|
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true
|
|
1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false
|
|
1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ true
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.37 _ _ false
|
|
1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false
|