mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 18:36:14 +02:00
19 lines
1.6 KiB
Plaintext
19 lines
1.6 KiB
Plaintext
|
# Molecule : Benzene
|
||
|
|
# 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
|
||
|
|
1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.09 _ _ false
|
||
|
|
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.44 _ _ false
|
||
|
|
1 1 A_1 1 1 E_{1g} (\pi \rightarrow 3s) 6.52 _ _ false
|
||
|
|
1 1 A_1 1 1 A_{2u} (\pi \rightarrow 3p) 7.08 _ _ false
|
||
|
|
1 1 A_1 1 1 E_{2u} (\pi \rightarrow 3p) 7.15 _ _ false
|
||
|
|
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.18 _ _ false
|
||
|
|
1 1 A_1 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.86 _ _ false
|
||
|
|
1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 5.81 _ _ false
|