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13 lines
499 B
Plaintext
13 lines
499 B
Plaintext
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# Molecule : Acetylene
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# Comment : Fluorescence energies of the acetylene molecule
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom :
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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_fluo
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1 1 A_1 1 1 A_u 3.64
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1 1 A_1 1 1 A_2 3.84
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