mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
13 lines
863 B
Plaintext
13 lines
863 B
Plaintext
# Molecule : Isobutene
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# 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 (\pi \rightarrow 3s) 6.46 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow 3p) 7.01 _ _ false
|