mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 22:33:56 +01:00
12 lines
719 B
Plaintext
12 lines
719 B
Plaintext
# Molecule : Acrolein
|
|
# Comment :
|
|
# code :
|
|
# method : SC-NEVPT2,6-31+G(d)
|
|
# geom : CC3,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^\prime 4 1 A^\prime (\mathrm{V};double) 8.08 _ _ false
|