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14 lines
1003 B
Plaintext
14 lines
1003 B
Plaintext
# Molecule : Cyanogen
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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 : 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 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 6.88 _ _ false
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1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.08 _ _ false
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1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false
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