2020-02-11 14:17:17 +01:00
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# Molecule : Cyanoacetylene
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# Comment :
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2020-02-14 11:23:53 +01:00
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# code : CFOUR
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2020-02-11 14:17:17 +01:00
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# method : CC3(Full),aug-cc-pVQZ
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2020-03-05 14:53:51 +01:00
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# geom : CC3,aug-CC-pVTZ
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2020-09-04 14:19:53 +02:00
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# DOI : 10.1021/acs.jctc.9b01216
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2020-02-11 14:17:17 +01:00
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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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2020-05-27 10:00:13 +02:00
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1 1 \Sigma^+ 1 1 \Sigma^- _ 5.79 _ _ false
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1 1 \Sigma^+ 1 1 \Delta _ 6.07 _ _ false
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1 1 \Sigma^+ 1 3 \Sigma^+ _ 4.46 _ _ false
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1 1 \Sigma^+ 1 3 \Delta _ 5.21 _ _ false
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