mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Dinitrogen
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : exFCI,aug-cc-pVQZ
|
|
# 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) 9.34 _ _ false
|
|
1 1 A_1 1 1 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.92 _ _ false
|
|
1 1 A_1 1 1 \Delta_u (\pi \rightarrow \pi^\star) 10.31 _ _ false
|
|
1 1 A_1 1 1 \Sigma_g^+ (\mathrm{R}) 12.89 _ _ false
|
|
1 1 A_1 1 1 \Pi_u (\mathrm{R}) 13.1 _ _ false
|
|
1 1 A_1 1 1 \Sigma_u^+ (\mathrm{R}) 13.2 _ _ false
|
|
1 1 A_1 2 1 \Pi_u (\mathrm{R}) 13.7 _ _ false
|
|
1 1 A_1 1 3 \Sigma_u^+ (\pi \rightarrow \pi^\star) 7.74 _ _ false
|
|
1 1 A_1 1 3 \Pi_g (n \rightarrow \pi^\star) 8.03 _ _ false
|
|
1 1 A_1 1 3 \Delta_u (\pi \rightarrow \pi^\star) 8.88 _ _ false
|
|
1 1 A_1 1 3 \Sigma_u^- (\pi \rightarrow \pi^\star) 9.66 _ _ false
|