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/nitromethyl_RO-CC3_aug-cc-pVTZ.dat

15 lines
1.1 KiB
Plaintext

# Molecule : Nitromethyl
# Comment :
# code :
# method : RO-CC3,aug-cc-pVTZ
# geom :
# DOI : 10.1021/acs.jctc.0c00227,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 2 B_1 1 2 B_2 _ 2.05 _ _ false
1 2 B_1 1 2 A_2 _ 2.46 _ _ false
1 2 B_1 1 2 A_1 _ 2.55 _ _ false
1 2 B_1 2 2 B_1 _ 5.36 _ _ false