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14 lines
1021 B
Plaintext
14 lines
1021 B
Plaintext
# Molecule : Diacetylene
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# Comment :
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# code : CFOUR
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# method : CCSDTQ,6-31+G(d)
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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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 \Sigma_g 1 1 \Sigma_u^- _ 5.56 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ _ 4.09 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u _ 4.92 _ _ false
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