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28 lines
2.9 KiB
Plaintext
28 lines
2.9 KiB
Plaintext
# Molecule : Pyrazine
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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 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.14 90.1 0.006 false
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1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.97 88.6 _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 86.9 0.078 false
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1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.71 85.6 _ false
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1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.66 91.1 _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.73 84.2 _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.86 92.8 0.063 false
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1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.20 93.8 _ false
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1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.25 90.8 0.037 false
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1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.45 91.4 0.128 false
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1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.94 90.5 0.285 true
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1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.59 97.3 _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 98.5 _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.40 97.6 _ false
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1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 96.1 _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.08 97.0 _ false
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1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 97.0 _ false
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