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21 lines
989 B
Plaintext
21 lines
989 B
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 : CCSDTQ,aug-cc-pVTZ
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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 9.32
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1 1 A_1 1 1 \Sigma_u^- 9.88
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1 1 A_1 1 1 \Sigma_g^+ 12.97
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1 1 A_1 1 1 \Pi_u 13.09
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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^+ 7.7
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1 1 A_1 1 3 \Pi_g 8.02
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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^- 9.66
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