mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
21 lines
2.0 KiB
Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Cyclopropenethione
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,d-aug-cc-pVQZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 3.44 _ _ false
|
|
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.45 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.66 _ _ false
|
|
1 1 A_1 2 1 B_2 (n \rightarrow 3s) 5.38 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.49 _ _ false
|
|
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 5.91 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.31 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.34 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.04 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false
|