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21 lines
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Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Pyrrole
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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 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.27 92.9 _ false
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1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.03 92.4 0.015 false
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1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.02 93.0 _ false
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1 1 A_1 1 1 B_2 (\mathrm{V}; (\pi \rightarrow \pi^\star)6.23 92.5 0.164 false
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1 1 A_1 1 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.29 86.3 0.001 false
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1 1 A_1 1 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 6.74 92.6 0.003 false
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1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ false
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1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.24 97.6 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.46 97.8 _ false
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1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.94 97.4 _ false
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