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22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Cyclopropenone
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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 : CC3,aug-cc-pVTZ
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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_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.61 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.64 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.83 _ _ false
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1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.33 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.36 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.17 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false
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