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22 lines
1.9 KiB
Plaintext
22 lines
1.9 KiB
Plaintext
# Molecule : Dinitrogen
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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_g {\mathrm{V};n \rightarrow \pis} 9.34 9.33 92.6 _
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1 1 A_1 1 1 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pis} 9.88 9.91 97.2 _
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1 1 A_1 1 1 \Delta_u {\mathrm{V};\pi \rightarrow \pis} 10.29 10.31 95.9 0.0
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1 1 A_1 1 1 \Sigma_g^+ {\Ryd} 12.98 12.3 92.2 _
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1 1 A_1 1 1 \Pi_u {\Ryd} 13.03 12.73 82.9 0.229
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1 1 A_1 1 1 \Sigma_u^+ {\Ryd} 13.09 12.95 92.8 0.296
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1 1 A_1 2 1 \Pi_u {\Ryd} 13.46 13.27 87.4 0.0
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1 1 A_1 1 3 \Sigma_u^+ {\mathrm{V};\pi \rightarrow \pis} 7.7 7.74 99.3 _
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1 1 A_1 1 3 \Pi_g {\mathrm{V};n \rightarrow \pis} 8.01 8.03 98.4 _
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1 1 A_1 1 3 \Delta_u {\mathrm{V};\pi \rightarrow \pis} 8.87 8.88 99.3 _
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1 1 A_1 1 3 \Sigma_u^- {\mathrm{V};\pi \rightarrow \pis} 9.66 9.65 98.8 _
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