mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
16 lines
1.2 KiB
Plaintext
16 lines
1.2 KiB
Plaintext
# Molecule : Ammonia
|
|
# Comment :
|
|
# code :
|
|
# method : SCS-CC2,aug-cc-pVTZ
|
|
# geom :
|
|
# set : QUEST#1,2
|
|
|
|
# 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 A_2 (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false
|
|
1 1 A_1 1 1 E (\mathrm{R};\pi \rightarrow 3p) 7.98 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 9.14 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3s) 9.77 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.27 _ _ false
|