mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyrimidine
|
|
# Comment :
|
|
# code : Dalton
|
|
# method : CC2,aug-cc-pVTZ
|
|
# geom : CC3,aug-CC-pVTZ
|
|
# DOI : 10.1021/acs.jctc.9b01216,true
|
|
|
|
# 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 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.41 _ _ false
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.77 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.54 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.96 _ _ false
|
|
1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.25 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.07 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.60 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
|