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QUESTDB_website/static/data/abs/dinitrogen_CCSDTQ_aug-cc-pVTZ.dat

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# Molecule : Dinitrogen
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# Comment : Absorption energies of the dinitrogen molecule
# code : MRCC
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# method : CCSDTQ,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 \Pi_g 9.32
1 1 A_1 1 1 \Sigma_u^- 9.88
1 1 A_1 1 1 \Sigma_g^+ 12.97
1 1 A_1 1 1 \Pi_u 13.09
1 1 A_1 1 1 \Sigma_u^+ 13.09
1 1 A_1 2 1 \Pi_u 13.42
1 1 A_1 1 3 \Sigma_u^+ 7.7
1 1 A_1 1 3 \Pi_g 8.02
1 1 A_1 1 3 \Delta_u 8.87
1 1 A_1 1 3 \Sigma_u^- 9.66