mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Ketene
|
|
# Comment :
|
|
# code :
|
|
# method : ADC(3),aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 10.1021/acs.jpclett.9b03652
|
|
|
|
# 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 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.87 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.07 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.56 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.67 _ _ false
|
|
1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.03 _ _ false
|