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22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyrimidine
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# Comment :
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# code :
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# method : SOS-CC2,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,2
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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) 4.75 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.10 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.30 _ _ false
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1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.58 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.90 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.45 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true
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1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false
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