mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
21 lines
1.9 KiB
Plaintext
21 lines
1.9 KiB
Plaintext
# Molecule : Pyrrole
|
|
# 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 A_2 (\pi \rightarrow 3s) 5.51 _ _ false
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.32 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.44 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.48 _ _ false
|
|
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.53 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.62 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.74 _ _ false
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.49 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.56 _ _ false
|
|
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.28 _ _ false
|