mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Furan
|
|
# Comment :
|
|
# code : ORCA
|
|
# method : STEOM-CCSD,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# 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) 6.15 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.70 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.93 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.35 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.17 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.20 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.73 _ _ false
|