mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
21 lines
2.0 KiB
Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Furan
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3(FC),aug-cc-pVQZ
|
|
# 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 A_2 (\pi \rightarrow 3s) 6.10 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.34 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.58 _ _ false
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.65 _ _ false
|
|
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.82 _ _ false
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.13 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.22 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.05 _ _ false
|
|
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.61 _ _ false
|