10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 13:53:48 +01:00
QUESTDB_website/static/data/abs/tetrazine_CC3(FC)_6-31+G(d).dat

30 lines
3.2 KiB
Plaintext

# Molecule : Tetrazine
# Comment :
# code : CFOUR
# method : CC3(FC),6-31+G(d)
# 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_g 1 1 B_{3u} (n \rightarrow \pi^\star) 2.53 _ _ false
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.75 _ _ false
1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.22 _ _ true
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 5.01 _ _ false
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.29 _ _ false
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.56 _ _ false
1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.64 _ _ true
1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.24 _ _ false
1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.87 _ _ false
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.48 _ _ false
1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.65 _ _ false
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.17 _ _ false
1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.35 _ _ true
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.51 _ _ false