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12 lines
736 B
Plaintext
12 lines
736 B
Plaintext
# Molecule : Cyanoacetylene
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# Comment :
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# code :
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# method : TBE(Full),CBS
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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_fluo %T1 f is unsafe
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1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.54 93.6 0.004 false
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