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 : \ce{HCP}
|
|
# Comment :
|
|
# code :
|
|
# method : CC3(Full),aug-cc-pCVQZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#4,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 \Sigma^+ 1 1 \Sigma^- _ 4.81 _ _ false
|
|
1 1 \Sigma^+ 1 1 \Delta _ 5.09 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.44 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false
|