mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 05:03:53 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Cyclopropene
|
|
# Comment :
|
|
# code :
|
|
# method : SOS-CC2,aug-cc-pVTZ
|
|
# geom :
|
|
# set : QUEST#1,2
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_1 1 1 B_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.92 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.01 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};\pi \rightarrow 3p) 6.69 _ _ false
|