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18 lines
1.6 KiB
Plaintext
18 lines
1.6 KiB
Plaintext
# Molecule : Imidazole
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# Comment :
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# code : Q-CHEM
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# method : ADC(2.5),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 Oscilator strenght 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) 5.68 _ _ false
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1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false
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1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.45 _ _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.70 _ _ false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.64 _ _ false
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1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.71 _ _ false
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1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.29 _ _ false
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