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23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
# Molecule : Pyrazine
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# Comment :
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# code : Q-CHEM
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# method : ADC(2.5),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) 4.15 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.77 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.63 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.83 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.77 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.22 _ _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.57 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.31 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.34 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.00 _ _ false
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