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QUESTDB_website/static/data/abs/acrolein_ADC(2.5)_aug-cc-pVTZ.dat

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2020-09-15 15:27:25 +02:00
# Molecule : Acrolein
# Comment :
# code : Q-CHEM
# method : ADC(2.5),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,1
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# 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^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.72 _ _ false
1 1 A^\prime 1 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.62 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 6.96 _ _ false
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.39 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.85 _ _ false
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.08 _ _ false