mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 22:33:56 +01:00
12 lines
665 B
Plaintext
12 lines
665 B
Plaintext
|
# Molecule : Diazomethane
|
||
|
|
# 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_fluo Corr %T1 f
|
||
|
|
1 1 A_1 1 1 A'' {\mathrm{V};\pi \rightarrow \pis} 0.71 0.7 87.4 _
|