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22 lines
1.9 KiB
Plaintext
22 lines
1.9 KiB
Plaintext
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# Molecule : Carbon monoxyde
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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 \Pi {\mathrm{V};n \rightarrow \pis} 8.49 8.48 93.1 0.084
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1 1 A_1 1 1 \Sigma^- {\mathrm{V};\pi \rightarrow \pis} 9.92 9.98 93.3 _
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1 1 A_1 1 1 \Delta {\mathrm{V};\pi \rightarrow \pis} 10.06 10.1 91.8 _
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1 1 A_1 1 1 \Sigma^+ {\Ryd} 10.95 10.8 91.5 0.003
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1 1 A_1 2 1 \Sigma^+ {\Ryd} 11.52 11.42 92.9 0.2
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1 1 A_1 1 1 \Pi {\Ryd} 11.72 11.55 92.4 0.053
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1 1 A_1 1 3 \Pi {\mathrm{V};n \rightarrow \pis} 6.28 6.28 98.7 _
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1 1 A_1 1 3 \Sigma^+ {\mathrm{V};\pi \rightarrow \pis} 8.45 8.49 98.7 _
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1 1 A_1 1 3 \Delta {\mathrm{V};\pi \rightarrow \pis} 9.27 9.28 98.4 _
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1 1 A_1 1 3 \Sigma^- {\mathrm{V};\pi \rightarrow \pis} 9.8 9.77 97.5 _
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1 1 A_1 1 3 \Sigma^+ {\Ryd} 10.47 10.37 98.0 _
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