mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
|
# Molecule : Dinitrogen
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CCSDT,aug-cc-pVQZ
|
||
|
|
# geom :
|
||
|
|
# DOI :
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
||
|
|
1 1 A_1 1 1 \Pi_g (n \rightarrow \pi^\star) 9.31 _ _ false
|
||
|
|
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.88 _ _ false
|
||
|
|
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.28 _ _ false
|
||
|
|
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false
|
||
|
|
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.09 _ _ false
|
||
|
|
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.37 _ _ false
|
||
|
|
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.71 _ _ false
|
||
|
|
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.04 _ _ false
|
||
|
|
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.87 _ _ false
|