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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 : Q-CHEM
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# method : ADC(2),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_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.27 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.65 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.83 _ _ false
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1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.38 _ _ false
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1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.48 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.37 _ _ true
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.47 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false
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1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.28 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.23 _ _ false
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1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.35 _ _ false
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