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17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Imidazole
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# Comment :
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# code : CFOUR
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# method : CCSDT,aug-cc-pVDZ
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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} (\pi \rightarrow 3s) 5.60 _ _ false
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1 1 A^\prime 2 1 A^\prime (\pi \rightarrow \pi^\star) 6.43 _ _ false
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1 1 A^\prime 2 1 A^{\prime\prime} (n \rightarrow \pi^\star) 6.42 _ _ false
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1 1 A^\prime 3 1 A^\prime (\pi \rightarrow 3p) 6.89 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\pi \rightarrow 3s) 5.56 _ _ false
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1 1 A^\prime 2 3 A^{\prime\prime} (n \rightarrow \pi^\star) 6.35 _ _ false
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