mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 13:43:56 +01:00
14 lines
634 B
Plaintext
14 lines
634 B
Plaintext
# Molecule : Hydrogen sulfide
|
|
# Comment : Absorption energies of the hydrogen sulfide molecule
|
|
# code : MRCC
|
|
# method : CCSDT,aug-cc-pVTZ
|
|
# 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 A_2 6.18
|
|
1 1 A_1 1 1 B_1 6.24
|
|
1 1 A_1 3 1 A_2 5.81
|
|
1 1 A_1 3 1 B_1 5.88 |