mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 13:43:56 +01:00
19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Tetrazine
|
|
# Comment :
|
|
# code : Dalton
|
|
# method : CCSDR(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 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.54 _ _ false
|
|
1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false
|
|
1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 _ _ false
|
|
1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false
|
|
1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false
|
|
1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false
|
|
1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false
|
|
1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.04 _ _ false
|