mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Hexatriene
|
|
# Comment :
|
|
# code :
|
|
# method : CCSDT-3,aug-cc-pVTZ
|
|
# geom : CCSD(T),aug-cc-pVTZ
|
|
# set : QUEST#5,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true
|
|
1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.80 _ _ false
|
|
1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false
|