mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 14:11:51 +02:00
18 lines
1.6 KiB
Plaintext
18 lines
1.6 KiB
Plaintext
# Molecule : Dinitrogen
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : CCSDR(3),aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 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 \Sigma_g 1 1 \Pi_g (\mathrm{V};n \rightarrow \pi^\star) 9.36 _ _ false
|
|
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 9.90 _ _ false
|
|
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 10.33 _ _ false
|
|
1 1 \Sigma_g 1 1 \Sigma_g^+ (\mathrm{R}) 13.04 _ _ false
|
|
1 1 \Sigma_g 1 1 \Pi_u (\mathrm{R}) 13.28 _ _ false
|
|
1 1 \Sigma_g 1 1 \Sigma_u^+ (\mathrm{R}) 13.14 _ _ false
|
|
1 1 \Sigma_g 2 1 \Pi_u (\mathrm{R}) 13.52 _ _ false
|