mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
16 lines
1.3 KiB
Plaintext
16 lines
1.3 KiB
Plaintext
# Molecule : Benzene
|
|
# Comment :
|
|
# code : Dalton
|
|
# method : CCSDR(3),aug-cc-pVTZ
|
|
# geom : CC3,aug-CC-pVTZ
|
|
# article : 10.1021/acs.jctc.9b01216
|
|
|
|
# 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_{1g} 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
|
|
1 1 A_{1g} 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.47 _ _ false
|
|
1 1 A_{1g} 1 1 E_{1g} (\mathrm{R}; \pi \rightarrow 3s) 6.54 _ _ false
|
|
1 1 A_{1g} 1 1 A_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.10 _ _ false
|
|
1 1 A_{1g} 1 1 E_{2u} (\mathrm{R}; \pi \rightarrow 3p) 7.17 _ _ false
|