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17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Hexatriene
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# Comment :
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# code :
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# method : TBE,aug-cc-pVTZ
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# geom : CCSD(T),aug-cc-pVTZ
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# set : QUEST#5,0
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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_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 92.2 1.115 false
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1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ true
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1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3s) 5.79 93.6 0.009 false
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1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 93.5 _ false
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1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false
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1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false
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