mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 02:16:11 +02:00
31 lines
3.3 KiB
Plaintext
31 lines
3.3 KiB
Plaintext
# Molecule : Naphthalene
|
|
# Comment :
|
|
# code :
|
|
# method : SOS-ADC(2) [Q-Chem],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_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
|
1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
|
1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false
|
|
1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false
|
|
1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false
|
|
1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false
|
|
1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false
|
|
1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false
|
|
1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
|
|
1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false
|
|
1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false
|
|
1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false
|
|
1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false
|
|
1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
|
|
1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false
|
|
1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false
|
|
1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false
|
|
1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false
|