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20 lines
930 B
Plaintext
20 lines
930 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 : CCSDT,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 9.31
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1 1 A_1 1 1 \Sigma_u^- 9.88
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1 1 A_1 1 1 \Delta_u 10.28
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1 1 A_1 1 1 \Sigma_g^+ 12.89
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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 13.37
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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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