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15 lines
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Plaintext
15 lines
1.0 KiB
Plaintext
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# Molecule : Hydrogen sulfide
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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_2 {\Ryd;n \rightarrow 4p} 6.18 6.1 94.6 _
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1 1 A_1 1 1 B_1 {\Ryd;n \rightarrow 4s} 6.24 6.29 94.3 0.063
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1 1 A_1 1 3 A_2 {\Ryd;n \rightarrow 4p} 5.81 5.74 98.7 _
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1 1 A_1 1 3 B_1 {\Ryd;n \rightarrow 4s} 5.88 5.94 98.4 _
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