mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Imidazole
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (\pi \rightarrow 3s) 5.60 _ _ false
|
|
1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false
|
|
1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false
|
|
1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.93 _ _ false
|
|
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 4.78 _ _ false
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.57 _ _ false
|
|
1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 5.78 _ _ false
|
|
1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.37 _ _ false
|