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17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Methylenecyclopropene
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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 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.29 85.4 0.011 false
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1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 5.47 93.6 0.005 false
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1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 5.98 93.3 _ false
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1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.03 92.8 0.224 true
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1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.50 97.2 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 98.6 _ false
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