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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 : CCSD,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) 0.27 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false
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1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false
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1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false
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1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
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1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false
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1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false
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