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12 lines
448 B
Plaintext
12 lines
448 B
Plaintext
# Molecule : Formaldehyde
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# Comment : Fluores cence energies of the formaldehyde molecule
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# code : MRCC
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# method : CCSDTQ,aug-cc-pVDZ
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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'' 2.86
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