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20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Butadiene
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# Comment :
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# code : CFOUR
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# method : CC3(Full),aug-cc-pVQZ
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# geom : CC3,aug-CC-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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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_u (\pi \rightarrow \pi^\star) 6.22 _ _ false
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1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.36 _ _ false
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1 1 A_g 2 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
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1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.67 _ _ false
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1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.83 _ _ false
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1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.55 _ _ false
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1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
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1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
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1 1 A_g 1 3 B_g (\pi \rightarrow 3s) 6.31 _ _ false
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