mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-09-01 16:53:54 +02:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Cyclopentadiene
|
|
# Comment :
|
|
# code :
|
|
# method : experimental,CBS
|
|
# 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_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.26 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.68 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.10 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) $>$ _ _ false
|