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/diazomethane_CC3(FC)_aug-cc-pVQZ.dat

18 lines
1.6 KiB
Plaintext

# Molecule : Diazomethane
# Comment :
# code : Dalton
# method : CC3(FC),aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,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 A_2 (\pi \rightarrow \pi^\star) 3.07 _ _ false
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 5.49 _ _ false
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow \pi^\star) 2.82 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 3 B_1 (\pi \rightarrow 3s) 5.35 _ _ false
1 1 A_1 2 3 A_1 (\pi \rightarrow 3p) 6.81 _ _ false