2020-03-10 18:31:13 +01:00
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# Molecule : Formaldehyde
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# Comment :
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# code :
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# method : CCSDTQ,6-31+G(d)
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406,true
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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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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.02 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.28 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 8.04 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{R};n \rightarrow 3p) 8.34 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};n \rightarrow 3p) 8.72 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};\sigma \rightarrow \pi^\star) 9.35 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 9.78 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.66 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 3s) 7.11 _ _ false
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1 1 A_1 2 3 B_2 (\mathrm{R};n \rightarrow 3p) 7.86 _ _ false
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1 1 A_1 2 3 A_1 (\mathrm{R};n \rightarrow 3p) 8.20 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3d) 8.53 _ _ false
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