2020-06-26 18:35:38 +02:00
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# Molecule : Furan
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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2020-09-15 10:31:34 +02:00
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# geom : CC3,aug-cc-pVTZ
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2020-09-20 17:53:58 +02:00
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# set : QUEST#3,1
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2020-06-26 18:35:38 +02:00
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2020-10-08 18:36:03 +02:00
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
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####################### ####################### ######################################## ############# ####### ##################### #############
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2020-06-26 18:35:38 +02:00
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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2021-03-29 16:33:35 +02:00
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1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.08 93.8 _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.34 93.0 0.163 false
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 92.4 0.000 false
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1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.63 93.9 0.038 false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.80 93.6 _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.23 93.5 0.007 false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.22 98.4 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.48 98.1 _ false
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1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.02 97.9 _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.59 97.9 _ false
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