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16 lines
1.2 KiB
Plaintext
16 lines
1.2 KiB
Plaintext
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# Molecule : Acetylene
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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 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pis} 7.1 7.1 96.5 _
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1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pis} 7.44 7.44 93.3 _
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1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pis} 5.53 5.56 99.2 _
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1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pis} 6.4 6.4 99.0 _
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1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pis} 7.08 7.09 98.8 _
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