mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-27 22:51:57 +02:00
26 lines
2.6 KiB
Plaintext
26 lines
2.6 KiB
Plaintext
# Molecule : Pyridine
|
|
# Comment :
|
|
# code :
|
|
# method : NEVPT2,aug-cc-pVTZ
|
|
# geom :
|
|
# 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) 5.15 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.31 _ _ false
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.29 _ _ false
|
|
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false
|
|
1 1 A_1 1 1 A_1 (n \rightarrow 3s) 6.99 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.86 _ _ false
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.83 _ _ false
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 7.45 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.97 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.60 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 4.58 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.88 _ _ false
|
|
1 1 A_1 2 3 A_1 (\pi \rightarrow \pi^\star) 5.19 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.33 _ _ false
|
|
1 1 A_1 2 3 B_2 (\pi \rightarrow \pi^\star) 6.29 _ _ false
|