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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-ADC(2) [Q-Chem],aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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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_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.52 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.21 _ _ false
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1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false
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1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3s) 6.54 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.36 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ true
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.70 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.18 _ _ false
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