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17 lines
1.3 KiB
Plaintext
17 lines
1.3 KiB
Plaintext
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# Molecule : Formamide
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# Comment :
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# code :
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# method : TBE
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# geom :
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces
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####################### ####################### ######################################## ################# ####### ###################
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# Number Spin Symm Number Spin Symm type E_abs Corr %T1 f
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1 1 A_1 1 1 A'' {\mathrm{V};n \rightarrow \pis} _ 5.63 90.8 0.0
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1 1 A_1 1 1 A' {\Ryd;n \rightarrow 3s} _ 6.81 88.6 0.001
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1 1 A_1 1 1 A' {\mathrm{V};\pi \rightarrow \pis} 7.63 7.64 89.3 0.251
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1 1 A_1 1 1 A' {\Ryd;n \rightarrow 3p} _ 7.41 89.6 0.111
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1 1 A_1 1 3 A'' {\mathrm{V};n \rightarrow \pis} _ 5.37 97.7 _
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1 1 A_1 1 3 A' {\mathrm{V};\pi \rightarrow \pis} _ 5.81 98.2 _
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