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21 lines
2.0 KiB
Plaintext
21 lines
2.0 KiB
Plaintext
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# Molecule : Pyrimidine
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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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# set : QUEST#3,1
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 4.46 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.00 _ _ false
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1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.37 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.68 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.67 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.08 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
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