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20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Pyridazine
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# Comment :
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# code : Q-CHEM
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# method : ADC(2.5),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) 3.83 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.43 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.78 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.18 _ _ false
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1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.48 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.16 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false
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