mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
|
# Molecule : Propynal
|
||
|
|
# 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_abs %T1 f is unsafe
|
||
|
|
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.95 _ _ false
|
||
|
|
1 1 A_1 1 1 A'' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.95 _ _ false
|
||
|
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.55 _ _ false
|
||
|
|
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 _ _ false
|