mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
24 lines
2.4 KiB
Plaintext
24 lines
2.4 KiB
Plaintext
# Molecule : Formaldehyde
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : exFCI,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
|
|
|
# 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) 7.11 _ _ false
|
|
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.04 _ _ false
|
|
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.12 _ _ false
|
|
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false
|
|
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false
|
|
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.53 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.10 _ _ false
|
|
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false
|
|
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.87 _ _ false
|
|
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.01 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false
|