2020-01-07 13:41:16 +01:00
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# Molecule : Water
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# Comment :
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# code :
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2020-01-07 14:47:57 +01:00
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# method : CC3(FC),aug-cc-pVQZ
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2020-01-07 13:41:16 +01:00
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# geom :
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# DOI :
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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 (n \rightarrow 3s) 7.65 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow 3p) 9.43 _ _ false
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1 1 A_1 1 1 A_1 (n \rightarrow 3s) 10.00 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow 3s) 7.28 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow 3p) 9.26 _ _ false
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1 1 A_1 1 3 A_1 (n \rightarrow 3s) 9.56 _ _ false
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