mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-28 15:16:00 +01:00
13 lines
865 B
Plaintext
13 lines
865 B
Plaintext
|
# Molecule : N-Phenylpyrrole
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : BSE@PBE0,cc-pVQZ
|
||
|
|
# geom : CCSD(T),cc-pVTZ
|
||
|
|
# set : QUEST#6,0
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
|
1 1 A_1 2 1 B_2 (\mathrm{CT}) 5.29 _ _ false
|
||
|
|
1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.03 _ _ false
|