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20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Maleimide
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# Comment :
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# code :
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# method : TBE,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : QUEST5-1
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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) 3.80 87.6 0.000 false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.52 85.9 _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 88.2 0.025 false
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1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 89.1 0.373 false
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1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.20 89.1 0.034 false
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1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.57 96.3 _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 98.4 _ false
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1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 96.9 _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.32 96.1 _ false
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