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15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Thioacetone
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# Comment :
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# code :
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# method : CCSDT,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 (n \rightarrow \pi^\star) 2.53 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.54 _ _ false
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.91 _ _ false
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1 1 A_1 3 1 A_1 (n \rightarrow 4p) 6.60 _ _ false
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