mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
19 lines
1.6 KiB
Plaintext
19 lines
1.6 KiB
Plaintext
# Molecule : Imidazole
|
|
# Comment :
|
|
# code :
|
|
# method : CCSD,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{R}; \pi \rightarrow 3s) 5.80 _ _ false
|
|
1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.59 _ _ false
|
|
1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.58 _ _ false
|
|
1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 7.02 _ _ false
|
|
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.68 _ _ false
|
|
1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.77 _ _ false
|
|
1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false
|
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.40 _ _ false
|