2019-12-18 16:52:13 +01:00
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# Molecule : Nitrosomethane
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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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1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.0 false
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1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)4.72 2.5 0.0 true
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2020-01-18 17:50:44 +01:00
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1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false
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2019-12-18 16:52:13 +01:00
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1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false
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1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false
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