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20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Glyoxal
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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#3,1
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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_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.88 91.0 0.000 false
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1 1 A_g 1 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 4.27 88.3 _ false
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1 1 A_g 2 1 A_g (\mathrm{V};double) 6.76 0.5 0.000 false
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1 1 A_g 2 1 B_g (\mathrm{V};n \rightarrow \pi^\star) 6.58 83.9 _ false
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1 1 A_g 1 1 B_u (\mathrm{R};n \rightarrow 3p) 7.67 91.7 0.095 false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.49 97.6 _ false
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1 1 A_g 1 3 B_g (\mathrm{V};n \rightarrow \pi^\star) 3.90 97.4 _ false
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1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 98.5 _ false
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1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 98.8 _ false
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