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18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Acetone
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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_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.48 91.1 _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.51 90.5 0.000 false
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1 1 A_1 2 1 A_2 (\mathrm{R}; n \rightarrow 3p) 7.44 90.9 _ false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.55 90.6 0.004 false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.63 91.2 0.029 false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.15 97.8 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.27 98.7 _ false
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