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18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
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# Molecule : Acetylene
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# Comment :
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# code :
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# method : CC2,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,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 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false
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1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 7.59 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
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1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false
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1 1 \Sigma_g 1 3 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 7.29 _ _ false
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1 1 \Sigma_g 1 1 A_u _ 3.94 _ _ false
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1 1 \Sigma_g 1 1 A_2 _ 4.11 _ _ false
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