mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Difluorodiazirine
|
|
# Comment :
|
|
# code :
|
|
# method : SOS-ADC(2) [QM],aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#4,0
|
|
|
|
# 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 _ 3.77 _ _ false
|
|
1 1 A_1 1 1 A_2 _ 7.10 _ _ false
|
|
1 1 A_1 1 1 B_2 _ 8.77 _ _ false
|
|
1 1 A_1 1 3 B_1 _ 3.14 _ _ false
|
|
1 1 A_1 1 3 B_2 _ 5.41 _ _ false
|
|
1 1 A_1 2 3 B_1 _ 6.05 _ _ false
|