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15 lines
585 B
Plaintext
15 lines
585 B
Plaintext
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# Molecule : Cyclopropene
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# Comment :
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# code : MRCC
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# method : exFCI,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 B_1 6.6
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1 1 A_1 1 1 B_2 6.7
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1 1 A_1 1 3 B_2 4.38
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1 1 A_1 1 3 B_1 6.45
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