2020-02-13 15:20:35 +01:00
|
|
|
# Molecule : Tetrazine
|
|
|
|
|
# Comment :
|
2020-02-14 11:23:53 +01:00
|
|
|
# code : Dalton
|
2020-02-13 15:20:35 +01:00
|
|
|
# method : CCSD,aug-cc-pVTZ
|
2020-03-05 14:53:51 +01:00
|
|
|
# geom : CC3,aug-CC-pVTZ
|
2020-09-04 14:19:53 +02:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-13 15:20:35 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-06-24 15:25:19 +02:00
|
|
|
1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.64 _ _ false
|
|
|
|
|
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.26 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.37 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.84 _ _ false
|
|
|
|
|
1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false
|
|
|
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.66 _ _ false
|
|
|
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.32 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.96 _ _ false
|
|
|
|
|
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.66 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.31 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.27 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.53 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.23 _ _ false
|
|
|
|
|
1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.28 _ _ false
|
|
|
|
|
1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.52 _ _ false
|
