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15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : \ce{HCP}
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# Comment :
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# code :
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# method : TBE,CBS
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.0c00227
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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^+ 1 1 \Sigma^- _ 4.81 _ _ false
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1 1 \Sigma^+ 1 1 \Delta _ 5.10 _ _ false
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1 1 \Sigma^+ 1 3 \Sigma^+ _ 3.49 _ _ false
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1 1 \Sigma^+ 1 3 \Delta _ 4.20 _ _ false
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