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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
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# Molecule : Benzoquinone
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# Comment :
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# code :
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# method : STEOM-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_1g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false
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1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false
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1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false
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1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false
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1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false
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1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false
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