mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 13:43:56 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
|
# Molecule : Cyclopropenone
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CC3(FC),aug-cc-pV5Z
|
||
|
|
# 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 B_1 (n \rightarrow \pi^\star) 4.23 _ _ false
|
||
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.58 _ _ false
|
||
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.38 _ _ false
|
||
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.56 _ _ false
|
||
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 6.99 _ _ false
|
||
|
|
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 7.06 _ _ false
|
||
|
|
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 8.26 _ _ false
|
||
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.94 _ _ false
|
||
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.92 _ _ false
|
||
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.39 _ _ false
|
||
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.85 _ _ false
|