2020-07-23 17:27:44 +02:00
|
|
|
# Molecule : Benzoquinone
|
|
|
|
# Comment :
|
|
|
|
# code :
|
|
|
|
# method : CC3,aug-cc-pVTZ
|
|
|
|
# geom :
|
|
|
|
# DOI :
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-07-29 16:36:14 +02:00
|
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.03 85.3 _ false
|
2020-07-23 17:27:44 +02:00
|
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 84.1 _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ true
|
|
|
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ true
|
|
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 true
|
|
|
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 true
|
2020-07-29 16:36:14 +02:00
|
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 76.2 _ false
|
2020-08-10 11:51:31 +02:00
|
|
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ true
|
|
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ true
|
2020-07-29 16:36:14 +02:00
|
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 86.6 _ false
|
|
|
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.0 _ false
|
2020-07-23 17:27:44 +02:00
|
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 95.6 _ false
|
2020-07-29 16:36:14 +02:00
|
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.7 _ false
|
|
|
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.9 _ false
|