mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-27 14:41:50 +02:00
16 lines
1.2 KiB
Plaintext
16 lines
1.2 KiB
Plaintext
|
# Molecule : Ammonia
|
||
|
# Comment :
|
||
|
# code :
|
||
|
# method : TBE
|
||
|
# geom :
|
||
|
# DOI : 10.1021/acs.jctc.8b00406
|
||
|
|
||
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
|
||
|
####################### ####################### ######################################## ################# ####### ###################
|
||
|
# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
|
||
|
1 1 A_1 1 1 A_2 {\Ryd;n \rightarrow 3s} 6.59 6.66 93.5 0.086
|
||
|
1 1 A_1 1 1 E {\Ryd;n \rightarrow 3p} 8.16 8.21 93.7 0.006
|
||
|
1 1 A_1 1 1 A_1 {\Ryd;n \rightarrow 3p} 9.33 8.65 94.0 0.003
|
||
|
1 1 A_1 1 1 A_2 {\Ryd;n \rightarrow 4s} 9.96 9.19 93.6 0.008
|
||
|
1 1 A_1 1 3 A_2 {\Ryd;n \rightarrow 3s} 6.31 6.37 98.2 _
|