mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
24 lines
2.3 KiB
Plaintext
24 lines
2.3 KiB
Plaintext
|
# Molecule : Formaldehyde
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CCSDT,aug-cc-pVDZ
|
||
|
|
# 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 A_2 (n \rightarrow \pi^\star) 3.99 _ _ false
|
||
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false
|
||
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.0 _ _ false
|
||
|
|
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.07 _ _ false
|
||
|
|
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.63 _ _ false
|
||
|
|
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false
|
||
|
|
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false
|
||
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
|
||
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.08 _ _ false
|
||
|
|
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.9 _ _ false
|
||
|
|
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.82 _ _ false
|
||
|
|
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 7.95 _ _ false
|
||
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.47 _ _ false
|