mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
30 lines
3.2 KiB
Plaintext
30 lines
3.2 KiB
Plaintext
# Molecule : Tetrazine
|
|
# Comment :
|
|
# code :
|
|
# method : TBE(Full),CBS
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 10.1021/acs.jctc.9b01216
|
|
|
|
# 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} (\mathrm{V}; n \rightarrow \pi^\star) 2.46 89.8 0.006 false
|
|
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.70 87.9 _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.59 0.7 _ true
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.92 83.1 _ false
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.20 85.4 0.055 false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false
|
|
1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false
|
|
1 1 A_g 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.13 0.7 _ true
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.86 97.1 _ false
|
|
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.46 96.3 _ false
|
|
1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.21 97.0 _ false
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false
|
|
1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false
|
|
1 1 A_g 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.50 5.7 _ true
|
|
1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 96.6 _ false
|