mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Ketene
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : exFCI,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
# 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 (\pi \rightarrow \pi^\star) 3.86 _ _ false
|
|
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 6.01 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 7.18 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.77 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.79 _ _ false
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false
|