mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
13 lines
845 B
Plaintext
13 lines
845 B
Plaintext
|
# Molecule : Isobutene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CCCSDT-3,aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# set : QUEST#3,2
|
||
|
|
|
||
|
|
# 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{R};\pi \rightarrow 3p) 6.47 _ _ false
|
||
|
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.01 _ _ false
|