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30 lines
3.2 KiB
Plaintext
30 lines
3.2 KiB
Plaintext
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# Molecule : Aza-naphthalene
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# Comment :
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# code :
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# method : CCSD(2),aug-cc-pVTZ
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# geom :
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# DOI :
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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) 0.62 _ _ false
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1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false
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1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false
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1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.58 _ _ false
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1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false
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1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.57 _ _ false
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1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.72 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false
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1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false
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1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false
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1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false
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1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false
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1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false
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1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false
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1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ false
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