mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
26 lines
2.7 KiB
Plaintext
26 lines
2.7 KiB
Plaintext
# Molecule : Pyridine
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,aug-cc-pVDZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 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) 5.01 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.21 _ _ false
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.41 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.64 _ _ false
|
|
1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.71 _ _ false
|
|
1 1 A_1 2 1 A_2 (\pi \rightarrow 3s) 6.74 _ _ false
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.40 _ _ false
|
|
1 1 A_1 2 1 B_1 (\pi \rightarrow 3p) 7.32 _ _ false
|
|
1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.34 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.34 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.47 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.83 _ _ false
|
|
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.08 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.37 _ _ false
|
|
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.30 _ _ false
|