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13 lines
873 B
Plaintext
13 lines
873 B
Plaintext
# Molecule : Propynal
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# Comment :
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# code :
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# method : CCSD(T)(a)*,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false
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1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false
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