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13 lines
864 B
Plaintext
13 lines
864 B
Plaintext
# Molecule : N-Phenylpyrrole
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# Comment :
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# code :
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# method : CCSDT-3,cc-pVQZ
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# geom : CCSD(T),cc-pVTZ
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# set : QUEST#6,0
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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 2 1 B_2 (\mathrm{CT}) 5.60 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{CT}) 6.14 _ _ false
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