mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 02:16:11 +02:00
12 lines
700 B
Plaintext
12 lines
700 B
Plaintext
|
# Molecule : Nitrosomethane
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CIS(D∞),aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# DOI :
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
||
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
||
|
|
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
|
||
|
|
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.55 _ _ false
|