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20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Cyclopentadienone
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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 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 91.2 0.004 false
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1 1 A_1 1 1 B_1 (\mathrm{V};double) 5.02 3.1 0.000 true
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1 1 A_1 2 1 A_1 (\mathrm{V};double) 6.00 49.9 0.131 true
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1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 73.6 0.090 true
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.29 98.0 _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.65 96.9 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 98.2 _ false
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1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.91 10.0 _ true
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