2020-01-13 11:41:28 +01:00
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# Molecule : Formamide
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# Comment :
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2020-01-15 17:13:04 +01:00
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# code : MRCC
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2020-01-13 11:41:28 +01:00
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# method : CCSD,aug-cc-pVTZ
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2020-01-13 11:44:20 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-01-13 12:10:37 +01:00
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# DOI : 10.1021/acs.jctc.8b00406,true
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2020-01-13 11:41:28 +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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2020-03-10 18:31:13 +01:00
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1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false
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2020-03-11 10:34:19 +01:00
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1 1 A_1 1 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.99 _ _ true
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1 1 A_1 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true
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1 1 A_1 3 1 A^\prime (\mathrm{R};n \rightarrow 3p) 7.78 _ _ true
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2020-03-10 18:31:13 +01:00
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1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false
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1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false
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