mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyridazine
|
|
# Comment :
|
|
# code :
|
|
# method : TBE(Full),CBS
|
|
# 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_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.83 89.0 0.005 false
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.38 86.9 _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 85.8 0.016 false
|
|
1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.72 86.2 _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.21 88.5 0.001 false
|
|
1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 87.0 0.004 false
|
|
1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 90.6 0.010 false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.20 97.1 _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 96.2 _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.35 98.5 _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.81 97.3 _ false
|