mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 10:26:06 +02:00
17 lines
741 B
Plaintext
17 lines
741 B
Plaintext
|
# Molecule : Ethylene
|
||
|
# Comment : Absorption energies of the ethylene molecule
|
||
|
# code :
|
||
|
# method : CCSDT,aug-cc-pVTZ
|
||
|
# geom : CC3,aug-cc-pVTZ
|
||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||
|
|
||
|
# Initial state Final state Energies (eV)
|
||
|
####################### ####################### ###############
|
||
|
# Spin Number Symm Spin Number Symm E_abs
|
||
|
1 1 A_1 1 1 B_{3u} 7.37
|
||
|
1 1 A_1 1 1 B_{1u} 7.92
|
||
|
1 1 A_1 1 1 B_{1g} 8.04
|
||
|
1 1 A_1 1 3 B_{1u} 4.53
|
||
|
1 1 A_1 1 3 B_{3u} 7.25
|
||
|
1 1 A_1 1 3 B_{1g} 7.99
|