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17 lines
1.3 KiB
Plaintext
17 lines
1.3 KiB
Plaintext
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# Molecule : Ethylene
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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_{3u} {\Ryd;\pi \rightarrow 3s} 7.4 7.44 95.1 0.078
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1 1 A_1 1 1 B_{1u} {\mathrm{V};\pi \rightarrow \pis} _ 7.89 95.8 0.346
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1 1 A_1 1 1 B_{1g} {\Ryd;\pi \rightarrow 3p} 8.07 8.09 95.3 _
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1 1 A_1 1 3 B_{1u} {\mathrm{V};\pi \rightarrow \pis} 4.54 4.54 99.1 _
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1 1 A_1 1 3 B_{3u} {\Ryd;\pi \rightarrow 3s} _ 7.28 98.5 _
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1 1 A_1 1 3 B_{1g} {\Ryd;\pi \rightarrow 3p} _ 8.0 98.4 _
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