mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Triazine
|
|
# Comment :
|
|
# code :
|
|
# method : CCSDT-3,aug-cc-pVTZ
|
|
# geom : CC3,aug-CC-pVTZ
|
|
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
|
|
# 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_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.80 _ _ false
|
|
1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false
|
|
1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false
|
|
1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false
|
|
1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.27 _ _ false
|
|
1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.41 _ _ false
|