mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 06:01:49 +02:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Carbon monoxide
|
|
# Comment :
|
|
# code :
|
|
# method : CCSD(2),aug-cc-pVTZ
|
|
# geom :
|
|
# set : QUEST#1,2
|
|
|
|
# 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 \Pi (\mathrm{V};n \rightarrow \pi^\star) 8.63 _ _ false
|
|
1 1 \Sigma^+ 1 1 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.94 _ _ false
|
|
1 1 \Sigma^+ 1 1 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 10.08 _ _ false
|
|
1 1 \Sigma^+ 2 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.29 _ _ false
|
|
1 1 \Sigma^+ 3 1 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 11.80 _ _ false
|
|
1 1 \Sigma^+ 2 1 \Pi (\mathrm{R};\pi \rightarrow 3p) 12.01 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Pi (\mathrm{V};n \rightarrow \pi^\star) 6.34 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Sigma^+ (\mathrm{V};\pi \rightarrow \pi^\star) 8.47 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Delta (\mathrm{V};\pi \rightarrow \pi^\star) 9.26 _ _ false
|
|
1 1 \Sigma^+ 1 3 \Sigma^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.80 _ _ false
|
|
1 1 \Sigma^+ 2 3 \Sigma^+ (\mathrm{R};\pi \rightarrow 3p) 10.78 _ _ false
|