mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Cyclopropenone
|
|
# Comment :
|
|
# code :
|
|
# method : experimental,CBS
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
|
|
|
# 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_1 (n \rightarrow \pi^\star) 4.13 _ _ false
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.5 _ _ false
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.22 _ _ false
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.1 _ _ false
|
|
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 6.88 _ _ false
|
|
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.1 _ _ true
|