2019-12-18 16:52:13 +01:00
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# Molecule : Formamide
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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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2020-05-22 12:14:45 +02:00
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.65 90.8 0.000 false
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1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.77 88.6 0.001 true
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1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.63 89.3 0.251 true
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1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.38 89.6 0.111 true
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.38 97.7 _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.2 _ false
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