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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Ketene
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#1,1
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# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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};\pi \rightarrow \pi^\star) 3.88 91.0 _ false
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1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 3s) 5.96 93.9 0.035 false
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.23 92.4 0.154 false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.16 94.4 _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.78 91.0 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.6 _ false
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1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 3p) 5.76 98.1 _ false
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1 1 A_1 2 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 7.12 94.4 _ false
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