mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Diacetylene
|
|
# Comment :
|
|
# code :
|
|
# method : experimental,CBS
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# 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 \Sigma_g 1 1 \Sigma_u^- _ 4.81 _ _ false
|
|
1 1 \Sigma_g 1 1 \Delta_u _ 5.06 _ _ false
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ _ 2.7 _ _ false
|
|
1 1 \Sigma_g 1 3 \Delta_u _ 3.21 _ _ false
|