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17 lines
704 B
Plaintext
17 lines
704 B
Plaintext
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# Molecule : Nitrosomethane
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# Comment :
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# code : Dalton
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# method : CC3,aug-cc-pVDZ
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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 A'' 2.0
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1 1 A_1 1 1 A' 5.75
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1 1 A_1 2 1 A' 6.2
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1 1 A_1 1 3 A'' 1.13
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1 1 A_1 1 3 A' 5.54
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1 1 A_1 2 1 A'' 1.7
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