mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : \ce{HCP}
|
|
# Comment :
|
|
# code :
|
|
# method : CCSDT,6-31+G(d)
|
|
# 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^- _ 5.19 _ _ false
|
|
1 1 \Sigma^+ 1 1 \Delta _ 5.48 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.45 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Delta _ 4.39 _ _ false
|