mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
12 lines
713 B
Plaintext
12 lines
713 B
Plaintext
# Molecule : Hexatriene
|
|
# Comment :
|
|
# code :
|
|
# method : TBE,CBS
|
|
# geom : CCSD(T),aug-cc-pVTZ
|
|
# set : QUEST#2,0
|
|
|
|
# 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_g 2 1 A_g double 5.75 67 _ false
|