mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Difluorodiazirine
|
|
# Comment :
|
|
# code :
|
|
# method : CCSDT,aug-cc-pVDZ
|
|
# geom :
|
|
# DOI : 10.1021/acs.jctc.0c00227
|
|
|
|
# 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 _ 3.80 _ _ false
|
|
1 1 A_1 1 1 A_2 _ 7.08 _ _ false
|
|
1 1 A_1 1 1 B_2 _ 8.46 _ _ false
|
|
1 1 A_1 1 3 B_1 _ 3.06 _ _ false
|
|
1 1 A_1 1 3 B_2 _ 5.46 _ _ false
|
|
1 1 A_1 2 3 B_1 _ 5.82 _ _ false
|