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20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Butadiene
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# Comment :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom :
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# article : 10.1021/acs.jpclett.9b03652
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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_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.02 _ _ false
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1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false
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1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.46 _ _ false
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1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.09 _ _ false
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1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false
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1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false
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