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26 lines
2.6 KiB
Plaintext
26 lines
2.6 KiB
Plaintext
# Molecule : Pyridine
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# Comment :
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# code : CFOUR
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,0
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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 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.96 88.4 0.004 false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 86.5 0.028 false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.40 87.9 _ false
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.63 92.1 0.010 false
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1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.76 89.7 0.011 false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.81 93.2 _ false
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1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.38 93.6 0.045 false
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1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 90.5 0.291 false
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1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.38 90.0 0.319 true
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.33 98.5 _ false
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1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.46 97.0 _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 97.3 _ false
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1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 97.1 _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.35 95.8 _ false
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1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 97.7 _ false
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