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22 lines
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Plaintext
22 lines
1.0 KiB
Plaintext
# Molecule : Dinitrogen
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# Comment : Absorption energies of the dinitrogen molecule
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# code : Dalton
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# method : CC3,aug-cc-pVQZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 \Pi_g 9.33
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1 1 A_1 1 1 \Sigma_u^- 9.87
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1 1 A_1 1 1 \Delta_u 10.27
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1 1 A_1 1 1 \Sigma_g^+ 12.9
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1 1 A_1 1 1 \Pi_u 13.17
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1 1 A_1 1 1 \Sigma_u^+ 13.09
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1 1 A_1 2 1 \Pi_u 13.42
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1 1 A_1 1 3 \Sigma_u^+ 7.71
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1 1 A_1 1 3 \Pi_g 8.04
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1 1 A_1 1 3 \Delta_u 8.87
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1 1 A_1 1 3 \Sigma_u^- 9.68
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