10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-07-23 03:07:44 +02:00
QUESTDB_website/static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat

30 lines
3.2 KiB
Plaintext
Raw Normal View History

2020-09-10 16:07:35 +02:00
# Molecule : Aza-naphthalene
# Comment :
# code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ
# geom :
# 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_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.33 _ _ false
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.67 _ _ false
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.91 _ _ false
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ true
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.76 _ _ false
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ true
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.87 _ _ false
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.96 _ _ true
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ true
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.10 _ _ true
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ true
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ true