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17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Ethylene
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# Comment :
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# code : Q-CHEM
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# method : ADC(2.5),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,1
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# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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_{1g} 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.25 _ _ false
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1 1 A_{1g} 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.80 _ _ false
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1 1 A_{1g} 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.92 _ _ false
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1 1 A_{1g} 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false
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1 1 A_{1g} 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.14 _ _ false
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1 1 A_{1g} 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.88 _ _ false
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