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22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Cyclopropenone
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# Comment :
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# code :
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# method : TBE,CBS
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# geom : CC3,aug-cc-pVTZ
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# DOI : 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 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.28 87.7 0.000 false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.56 91.0 _ false
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1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.40 90.8 0.003 false
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1 1 A_1 2 1 B_2 _ 6.56 86.5 0.047 false
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1 1 A_1 3 1 B_2 (\mathrm{R}; n \rightarrow 3p) 7.01 91.1 0.018 false
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1 1 A_1 2 1 A_1 (\mathrm{R}; n \rightarrow 3p) 7.08 91.2 0.003 false
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1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 8.26 90.8 0.320 false
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1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.96 96.0 _ false
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1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.91 97.9 _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.37 97.5 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.81 98.1 _ false
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