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17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
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# Molecule : Ethylene
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# Comment :
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# code :
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# method : CC3(Full),d-aug-cc-pV5Z
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# geom :
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# DOI :
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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 A_1 1 1 B_{3u} (\pi \rightarrow 3s) 7.39 _ _ false
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1 1 A_1 1 1 B_{1u} (\pi \rightarrow \pi^\star) 7.90 _ _ false
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1 1 A_1 1 1 B_{1g} (\pi \rightarrow 3p) 8.05 _ _ false
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1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
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1 1 A_1 1 3 B_{3u} (\pi \rightarrow 3s) 7.29 _ _ false
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1 1 A_1 1 3 B_{1g} (\pi \rightarrow 3p) 8.00 _ _ false
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