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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Acrolein
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# Comment :
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# code :
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# method : TBE(Full),CBS
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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^\prime 1 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.79 87.6 0.000 false
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1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.69 91.2 0.344 false
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1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 79.4 0.000 true
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1 1 A^\prime 3 1 A^\prime (\mathrm{R}; n \rightarrow 3s) 7.12 89.4 0.109 false
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1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 3.50 97.0 _ false
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1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 3.95 98.6 _ false
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1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.19 98.4 _ false
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1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.55 92.7 _ true
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