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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 : CFOUR
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# method : CC3,6-31+G(d)
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,0
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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} (n \rightarrow \pi^\star) 3.83 _ _ false
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1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.83 _ _ false
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1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.94 _ _ false
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1 1 A^\prime 3 1 A^\prime (n \rightarrow 3s) 7.22 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 3.55 _ _ false
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1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 3.94 _ _ false
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1 1 A^\prime 2 3 A^\prime (\pi \rightarrow \pi^\star) 6.25 _ _ false
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1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.81 _ _ false
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