mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 22:33:56 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Nitromethyl
|
|
# Comment :
|
|
# code :
|
|
# method : RO-CC3,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#4,0
|
|
|
|
# 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 2 B_1 1 2 B_2 _ 2.05 _ _ false
|
|
1 2 B_1 1 2 A_2 _ 2.46 _ _ false
|
|
1 2 B_1 1 2 A_1 _ 2.55 _ _ false
|
|
1 2 B_1 2 2 B_1 _ 5.36 _ _ false
|