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19 lines
819 B
Plaintext
19 lines
819 B
Plaintext
# Molecule : Ketene
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# Comment :
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# code : MRCC
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# method : CCSDT,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 3.88
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1 1 A_1 1 1 B_1 5.86
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1 1 A_1 2 1 A_2 7.09
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1 1 A_1 1 3 A_2 3.78
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1 1 A_1 1 3 A_1 5.61
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1 1 A_1 1 3 B_1 5.66
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1 1 A_1 2 3 A_2 7.05
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1 1 A_1 1 1 A''[\mathrm{F}]0.99
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