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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Acrolein
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# Comment :
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# code :
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# method : SOS-ADC(2) [Q-Chem],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) 3.73 _ _ false
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1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.64 _ _ false
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1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 7.04 _ _ true
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1 1 A^\prime 3 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.88 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false
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1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false
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1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.94 _ _ true
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