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20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Cyclopentadienone
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# Comment :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#5,0
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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_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.37 _ _ true
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1 1 A_1 2 1 A_1 (\mathrm{V};double) 4.59 _ _ true
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.97 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.67 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.30 _ _ true
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