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 : Cyanoacetylene
|
|
# Comment :
|
|
# code :
|
|
# method : FCI,6-31+G(d)
|
|
# 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^+ 1 1 \Sigma^- _ 6.02 _ _ false
|
|
1 1 \Sigma^+ 1 1 \Delta _ 6.28 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.45 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Delta _ 5.32 _ _ false
|