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18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Thioacetone
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# Comment :
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,0
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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 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.55 88.9 _ false
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1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 5.55 91.3 0.052 false
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 90.6 0.242 false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3p) 6.51 92.4 0.028 false
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1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3p) 6.61 91.6 0.023 false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.34 97.4 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 98.7 _ false
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