mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
16 lines
1.2 KiB
Plaintext
16 lines
1.2 KiB
Plaintext
|
# Molecule : Ammonia
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CC3,aug-cc-pVQZ
|
||
|
|
# geom :
|
||
|
|
# DOI :
|
||
|
|
|
||
|
|
# 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 A_2 (n \rightarrow 3s) 6.61 _ _ false
|
||
|
|
1 1 A_1 1 1 E (n \rightarrow 3p) 8.18 _ _ false
|
||
|
|
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 9.11 _ _ false
|
||
|
|
1 1 A_1 1 1 A_2 (n \rightarrow 4s) 9.77 _ _ false
|
||
|
|
1 1 A_1 1 3 A_2 (n \rightarrow 3s) 6.33 _ _ false
|