mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Ethylene
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : CIS(D∞),aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
|
|
|
# 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 A_1 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false
|
|
1 1 A_1 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
|
|
1 1 A_1 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false
|
|
1 1 A_1 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
|
|
1 1 A_1 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false
|
|
1 1 A_1 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false
|