mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
25 lines
2.5 KiB
Plaintext
25 lines
2.5 KiB
Plaintext
# Molecule : Pyridine
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT,6-31+G(d)
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
|
|
|
# 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) 5.10 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.20 _ _ false
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.54 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.84 _ _ false
|
|
1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.92 _ _ false
|
|
1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.99 _ _ false
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.52 _ _ false
|
|
1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.55 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.31 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.56 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.91 _ _ false
|
|
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.13 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.49 _ _ false
|
|
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.45 _ _ false
|