10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 13:53:48 +01:00
QUESTDB_website/static/data/abs/pyrrole_TBE(FC)_aug-cc-pVTZ.dat

21 lines
2.0 KiB
Plaintext

# Molecule : Pyrrole
# Comment :
# code :
# method : TBE(FC),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 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 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 92.9 _ false
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.00 92.4 0.015 false
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.00 93.0 _ false
1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.26 92.5 0.164 false
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.30 86.3 0.001 false
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.83 92.6 0.003 false
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.21 97.6 _ false
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.45 97.8 _ false
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.91 97.4 _ false