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24 lines
2.4 KiB
Plaintext
24 lines
2.4 KiB
Plaintext
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# Molecule : Benzoquinone
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],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_1g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
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1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false
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1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false
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1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false
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1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false
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1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false
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1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false
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1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false
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1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false
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1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false
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