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13 lines
871 B
Plaintext
13 lines
871 B
Plaintext
# Molecule : Acetylene
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# Comment :
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# code :
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# method : CCSDTQ,6-31+G(d)
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b00406
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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_g 1 1 A_u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.06 _ _ false
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