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/benzene_CCSDT_6-31+G(d).dat
2020-06-20 12:06:07 +02:00

19 lines
1.7 KiB
Plaintext

# Molecule : Benzene
# Comment :
# code : CFOUR
# method : CCSDT,6-31+G(d)
# 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_{1g} 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_{1g} 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.69 _ _ false
1 1 A_{1g} 1 1 E_{1g} (\pi \rightarrow 3s) 6.76 _ _ false
1 1 A_{1g} 1 1 A_{2u} (\pi \rightarrow 3p) 7.25 _ _ false
1 1 A_{1g} 1 1 E_{2u} (\pi \rightarrow 3p) 7.35 _ _ false
1 1 A_{1g} 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.16 _ _ false
1 1 A_{1g} 1 3 E_{1u} (\pi \rightarrow \pi^\star) 4.94 _ _ false
1 1 A_{1g} 1 3 B_{2u} (\pi \rightarrow \pi^\star) 6.06 _ _ false