mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
14 lines
998 B
Plaintext
14 lines
998 B
Plaintext
# Molecule : Tetrazine
|
|
# Comment :
|
|
# code :
|
|
# method : CC3,6-31+G(d)
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#2,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_g 2 1 A_g (\mathrm{V};double) 6.22 1 _ false
|
|
1 1 A_g 1 1 B_{3g} (\mathrm{V};double) 7.64 0 _ false
|
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};double) 7.35 5 _ false
|