mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
17 lines
1.3 KiB
Plaintext
17 lines
1.3 KiB
Plaintext
|
# Molecule : Formamide
|
||
|
|
# 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'' {\mathrm{V};n \rightarrow \pis} _ 5.63 90.8 0.0
|
||
|
|
1 1 A_1 1 1 A' {\Ryd;n \rightarrow 3s} _ 6.81 88.6 0.001
|
||
|
|
1 1 A_1 1 1 A' {\mathrm{V};\pi \rightarrow \pis} 7.63 7.64 89.3 0.251
|
||
|
|
1 1 A_1 1 1 A' {\Ryd;n \rightarrow 3p} _ 7.41 89.6 0.111
|
||
|
|
1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pis} _ 5.37 97.7 _
|
||
|
|
1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pis} _ 5.81 98.2 _
|