mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Ethylene
|
|
# Comment :
|
|
# code : Dalton
|
|
# method : CC3(Full),aug-cc-pV5Z
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 10.1021/acs.jctc.8b00406
|
|
|
|
# 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_g 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
|
|
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.91 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false
|
|
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
|
|
1 1 A_g 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
|
|
1 1 A_g 1 3 B_{1g} (\pi \rightarrow 3p) 8.01 _ _ false
|