mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Cyclopropenone
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.21 _ _ false
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.32 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.54 _ _ false
|
|
1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 6.96 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.00 _ _ false
|
|
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.28 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.91 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.89 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false
|