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Mickaël Véril 2020-01-13 14:37:37 +01:00
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static/data/abs/ammonia_TBE_aug-cc-pVTZ.dat
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# Molecule : Ammonia
# Comment :
# code :
# method : TBE,aug-cc-pVTZ
# 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 (\mathrm{R};n \rightarrow 3s) 6.59 _ _ false
1 1 A_1 1 1 E (\mathrm{R};n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 1 1 A_1 (\mathrm{R};n \rightarrow 3p) 9.33 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 4s) 9.96 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 3s) 6.31 _ _ false