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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 : MRCC
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# method : exFCI,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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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 \Pi_g 9.34
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1 1 A_1 1 1 \Sigma_u^- 9.92
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1 1 A_1 1 1 \Delta_u 10.31
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1 1 A_1 1 1 \Sigma_g^+ 12.89
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1 1 A_1 1 1 \Pi_u 13.1
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1 1 A_1 1 1 \Sigma_u^+ 13.2
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1 1 A_1 2 1 \Pi_u 13.7
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1 1 A_1 1 3 \Sigma_u^+ 7.74
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1 1 A_1 1 3 \Pi_g 8.03
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1 1 A_1 1 3 \Delta_u 8.88
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1 1 A_1 1 3 \Sigma_u^- 9.66
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