mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
21 lines
2.0 KiB
Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Cyclopentadiene
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
|
|
|
# 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_2 (\pi \rightarrow \pi^\star) 5.59 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.70 _ _ false
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.34 _ _ false
|
|
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.39 _ _ false
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 6.55 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.59 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.32 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.14 _ _ false
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.65 _ _ false
|
|
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.30 _ _ false
|