2020-02-05 18:05:41 +01:00
|
|
|
# Molecule : Tetrazine
|
|
|
|
|
# Comment :
|
2020-02-10 16:01:33 +01:00
|
|
|
# code : CFOUR
|
2020-02-05 18:05:41 +01:00
|
|
|
# method : CC3,aug-cc-pVTZ
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-02-07 10:08:36 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-05 18:05:41 +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) 2.46 _ _ false
|
|
|
|
|
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.67 _ _ false
|
|
|
|
|
1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.21 _ _ true
|
|
|
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.23 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.46 _ _ false
|
|
|
|
|
1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.52 _ _ false
|
|
|
|
|
1 1 A_g 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.62 _ _ true
|
|
|
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.13 _ _ false
|
|
|
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.92 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false
|
|
|
|
|
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.44 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.54 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.05 _ _ false
|
|
|
|
|
1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 _ _ false
|
|
|
|
|
1 1 A_g 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true
|
|
|
|
|
1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false
|
