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16 lines
1.2 KiB
Plaintext
16 lines
1.2 KiB
Plaintext
# Molecule : Glyoxal
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# Comment :
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# code :
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# method : CCSDT-3,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_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false
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1 1 A_1 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.30 _ _ false
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1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star)7.26 _ _ false
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1 1 A_1 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false
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1 1 A_1 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.74 _ _ false
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