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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Glyoxal
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# Comment :
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# code : Q-CHEM
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,1
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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 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.83 _ _ false
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1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
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1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false
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1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.18 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.39 _ _ false
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1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.82 _ _ false
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1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false
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1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.45 _ _ false
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