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14 lines
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14 lines
1.0 KiB
Plaintext
# Molecule : Cyanogen
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# Comment :
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# code : Molpro
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# method : SC-NEVPT2(8,8),aug-cc-pVQZ
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# geom : CC3/aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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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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1 1 A_1 1 1 \Sigma_u^- _ 6.34 _ _ false
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1 1 A_1 1 1 \Delta_u _ 6.68 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.93 _ _ false
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