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24 lines
2.3 KiB
Plaintext
24 lines
2.3 KiB
Plaintext
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# Molecule : Benzoquinone
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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_1g (\mathrm{V};n \rightarrow \pi^\star) 0.31 _ _ 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_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false
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1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false
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1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false
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1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ false
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1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ false
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1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false
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1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false
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1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false
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1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false
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