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30 lines
3.2 KiB
Plaintext
30 lines
3.2 KiB
Plaintext
# Molecule : Aza-naphthalene
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# Comment :
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# code :
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# method : CC2,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) 0.14 _ _ false
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1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
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1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false
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1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
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1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false
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1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false
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1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false
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1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ false
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1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false
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1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false
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1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false
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1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false
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1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false
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1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ false
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