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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Imidazole
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,1
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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{R};\pi \rightarrow 3s) 5.71 93.0 0.001 false
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1 1 A^\prime 2 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 6.41 89.6 0.124 false
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1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.50 93.6 0.028 false
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1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.87 88.9 0.035 true
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1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 98.3 _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R};\pi \rightarrow 3s) 5.67 97.6 _ false
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1 1 A^\prime 2 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 97.9 _ false
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1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 6.33 97.3 _ false
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