mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
21 lines
1.9 KiB
Plaintext
21 lines
1.9 KiB
Plaintext
# Molecule : Pyrrole
|
|
# Comment :
|
|
# code :
|
|
# method : EOM-MP2,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,2
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.54 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.29 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.10 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 5.51 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false
|