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18 lines
1.4 KiB
Plaintext
18 lines
1.4 KiB
Plaintext
# Molecule : Ketene
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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 {\mathrm{V};\pi \rightarrow \pis} 3.86 3.86 91.0 _
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1 1 A_1 1 1 B_1 {\Ryd;n \rightarrow 3s} 6.01 6.06 93.9 0.035
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1 1 A_1 1 1 A_2 {\Ryd;\pi \rightarrow 3p} 7.18 7.19 94.4 _
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1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pis} 3.77 3.77 91.0 _
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1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pis} 5.61 5.6 98.6 _
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1 1 A_1 1 3 B_1 {\Ryd;n \rightarrow 3s} 5.79 5.85 98.1 _
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1 1 A_1 1 3 A_2 {\Ryd;\pi \rightarrow 3p} 7.12 7.14 94.4 _
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