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12 lines
738 B
Plaintext
12 lines
738 B
Plaintext
# Molecule : Hexatriene
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# Comment :
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# code :
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# method : SC-NEVPT2,6-31+G(d)
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# geom : CCSD(T),aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b01205
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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_g 2 1 A_g (\pi,\pi\rightarrow \pi^\star,\pi^\star) 5.70 _ _ false
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