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29 lines
3.1 KiB
Plaintext
29 lines
3.1 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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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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 2 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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