mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
12 lines
731 B
Plaintext
12 lines
731 B
Plaintext
# Molecule : Cyanoacetylene
|
|
# Comment :
|
|
# code : Q-Chem
|
|
# method : ADC(2),aug-cc-pVTZ
|
|
# 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_fluo %T1 f is unsafe
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.63 _ _ false
|