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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 : MRCC
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# method : CIS(D∞),aug-cc-pVTZ
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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_abs %T1 f is unsafe
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1 1 A_g 1 1 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.34 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.92 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.99 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{R};\pi \rightarrow 3s) 7.23 _ _ false
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1 1 A_g 1 3 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.95 _ _ false
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