mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-03 20:53:59 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Diacetylene
|
|
# Comment :
|
|
# code :
|
|
# method : TBE,aug-cc-pVTZ
|
|
# 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^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 94.4 _ false
|
|
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false
|
|
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 98.5 _ false
|
|
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 98.2 _ false
|