mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
21 lines
1.9 KiB
Plaintext
21 lines
1.9 KiB
Plaintext
|
# Molecule : Furan
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CC3(FC),aug-cc-pVQZ
|
||
|
|
# 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 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 1 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 1 1 A_2 (\pi \rightarrow 3p) 6.82 _ _ false
|
||
|
|
1 1 A_1 1 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
|