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24 lines
2.4 KiB
Plaintext
24 lines
2.4 KiB
Plaintext
# Molecule : Triazine
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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^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.58 _ _ false
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1 1 A_1^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.69 _ _ false
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1 1 A_1^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.66 _ _ false
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1 1 A_1^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.83 _ _ false
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1 1 A_1^\prime 2 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.18 _ _ false
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1 1 A_1^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.89 _ _ false
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1 1 A_1^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.65 _ _ false
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1 1 A_1^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.29 _ _ false
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1 1 A_1^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.42 _ _ false
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1 1 A_1^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.59 _ _ false
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1 1 A_1^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.10 _ _ false
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1 1 A_1^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.82 _ _ false
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1 1 A_1^\prime 1 3 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.63 _ _ false
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