mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
22 lines
1.0 KiB
Plaintext
22 lines
1.0 KiB
Plaintext
# Molecule : Dinitrogen
|
|
# Comment : Absorption energies of the dinitrogen molecule
|
|
# code : MRCC
|
|
# method : CCSDTQP,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
# Initial state Final state Energies (eV)
|
|
####################### ####################### ###############
|
|
# Number Spin Symm Number Spin Symm E_abs
|
|
1 1 A_1 1 1 \Pi_g 9.41
|
|
1 1 A_1 1 1 \Sigma_u^- 10.05
|
|
1 1 A_1 1 1 \Delta_u 10.43
|
|
1 1 A_1 1 1 \Sigma_g^+ 13.18
|
|
1 1 A_1 1 1 \Pi_u 13.13
|
|
1 1 A_1 1 1 \Sigma_u^+ 13.11
|
|
1 1 A_1 2 1 \Pi_u 13.56
|
|
1 1 A_1 1 3 \Sigma_u^+ 7.7
|
|
1 1 A_1 1 3 \Pi_g 8.05
|
|
1 1 A_1 1 3 \Delta_u 8.96
|
|
1 1 A_1 1 3 \Sigma_u^- 9.75
|