mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 23:04:08 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
|
# Molecule : Ethylene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CCSDT,aug-cc-pVDZ
|
||
|
|
# geom :
|
||
|
|
# DOI :
|
||
|
|
|
||
|
|
# 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} (\pi \rightarrow 3s) 7.29 _ _ false
|
||
|
|
1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.94 _ _ false
|
||
|
|
1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 7.98 _ _ false
|
||
|
|
1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
|
||
|
|
1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.18 _ _ false
|
||
|
|
1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 7.94 _ _ false
|