mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
21 lines
1.9 KiB
Plaintext
21 lines
1.9 KiB
Plaintext
|
# Molecule : Furan
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CC2,aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||
|
|
|
||
|
|
# 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 (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false
|
||
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
||
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false
|
||
|
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false
|
||
|
|
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.75 _ _ false
|
||
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.25 _ _ false
|
||
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false
|
||
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.66 _ _ false
|
||
|
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.01 _ _ false
|
||
|
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.55 _ _ false
|