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23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
# Molecule : Thiophene
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# Comment :
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# code :
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# method : SOS-CC2,aug-cc-pVTZ
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# geom :
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# set : QUEST#3,2
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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 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.26 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.45 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.39 _ _ false
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1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.62 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.40 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.60 _ _ true
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false
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