mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
13 lines
879 B
Plaintext
13 lines
879 B
Plaintext
# Molecule : Streptocyanine-C3
|
|
# Comment :
|
|
# code :
|
|
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
|
|
# geom : CC3,aug-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_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.50 _ _ false
|