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20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
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# Molecule : Benzoquinone
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# Comment :
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# code :
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# method : CCSD(T)(a)*,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#5,0
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 2.96 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false
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1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ true
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1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ true
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1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.02 _ _ true
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.68 _ _ true
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1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true
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1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.35 _ _ false
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