mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
19 lines
1.6 KiB
Plaintext
19 lines
1.6 KiB
Plaintext
# Molecule : Diazirine
|
|
# Comment :
|
|
# code :
|
|
# method : CC2,aug-cc-pVTZ
|
|
# geom :
|
|
# article : QUEST5-1
|
|
|
|
# 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 (\mathrm{V};n \rightarrow \pi^\star) 4.2 _ _ true
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.45 _ _ true
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ true
|
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.81 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.75 _ _ true
|