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15 lines
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Plaintext
15 lines
1.0 KiB
Plaintext
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# Molecule : Cyclopropene
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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 B_1 {\mathrm{V};\sigma \rightarrow \pis} _ 6.68 92.8 0.001
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1 1 A_1 1 1 B_2 {\mathrm{V};\pi \rightarrow \pis} _ 6.78 95.1 0.071
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1 1 A_1 1 3 B_2 {\mathrm{V};\pi \rightarrow \pis} 4.38 4.38 98.0 _
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1 1 A_1 1 3 B_1 {\mathrm{V};\sigma \rightarrow \pis} 6.45 6.45 98.9 _
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