2019-12-18 16:52:13 +01:00
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# Molecule : Ketene
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# Comment :
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2019-12-18 19:32:28 +01:00
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# code : MRCC
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2020-01-07 10:41:04 +01:00
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# method : TBE(FC),aug-cc-pVTZ
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2019-12-18 19:28:00 +01:00
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# geom : CC3,aug-cc-pVTZ
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2019-12-18 17:29:04 +01:00
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# DOI : 10.1021/acs.jctc.8b00406
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2019-12-18 16:52:13 +01:00
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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};\pi \rightarrow \pi^\star) 3.86 91.0 _ false
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1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 6.01 93.9 0.035 false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.18 94.4 _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.77 91.0 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.6 _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3s) 5.79 98.1 _ false
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1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 94.4 _ false
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