mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Dinitrogen
|
|
# Comment :
|
|
# code : Dalton
|
|
# method : CC3,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
# 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) 9.44 _ _ false
|
|
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 10.06 _ _ false
|
|
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.43 _ _ false
|
|
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 13.23 _ _ false
|
|
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false
|
|
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false
|
|
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.64 _ _ false
|
|
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.67 _ _ false
|
|
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.07 _ _ false
|
|
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.97 _ _ false
|
|
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.78 _ _ false
|