mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 21:54:01 +01:00
17 lines
1.3 KiB
Plaintext
17 lines
1.3 KiB
Plaintext
|
# Molecule : Ethylene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : TBE
|
||
|
|
# geom :
|
||
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
|
||
|
|
####################### ####################### ######################################## ################# ####### ###################
|
||
|
|
# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
|
||
|
|
1 1 A_1 1 1 B_{3u} {\Ryd;\pi \rightarrow 3s} 7.4 7.44 95.1 0.078
|
||
|
|
1 1 A_1 1 1 B_{1u} {\mathrm{V};\pi \rightarrow \pis} _ 7.89 95.8 0.346
|
||
|
|
1 1 A_1 1 1 B_{1g} {\Ryd;\pi \rightarrow 3p} 8.07 8.09 95.3 _
|
||
|
|
1 1 A_1 1 3 B_{1u} {\mathrm{V};\pi \rightarrow \pis} 4.54 4.54 99.1 _
|
||
|
|
1 1 A_1 1 3 B_{3u} {\Ryd;\pi \rightarrow 3s} _ 7.28 98.5 _
|
||
|
|
1 1 A_1 1 3 B_{1g} {\Ryd;\pi \rightarrow 3p} _ 8.0 98.4 _
|