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29 lines
3.0 KiB
Plaintext
29 lines
3.0 KiB
Plaintext
# Molecule : Aza-naphthalene
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# Comment :
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# code :
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# method : ADC(2.5),aug-cc-pVTZ
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# geom : CC3/cc-pVTZ
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# article : QUEST5-1
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3,15 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,25 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4,36 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,62 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5,02 _ _ false
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1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5,43 _ _ true
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5,41 _ _ false
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1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5,58 _ _ true
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,82 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6,05 _ _ false
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1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2,82 _ _ true
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,57 _ _ true
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1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,71 _ _ true
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1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3,75 _ _ true
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,38 _ _ true
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1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,74 _ _ true
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1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,71 _ _ true
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4,88 _ _ true
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