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15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
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# Molecule : Diacetylene
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# Comment :
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# code :
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# method : SC-NEVPT2(8,8),aug-cc-pVDZ
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# geom :
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# DOI :
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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^- _ 5.53 _ _ false
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1 1 A_1 1 1 \Delta_u _ 5.78 _ _ false
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1 1 A_1 1 3 \Sigma_u^+ _ 4.14 _ _ false
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1 1 A_1 1 3 \Delta_u _ 4.90 _ _ false
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