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28 lines
2.9 KiB
Plaintext
28 lines
2.9 KiB
Plaintext
# Molecule : Pyrazine
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# Comment :
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# code : Dalton
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# method : CC2,aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# article : 10.1021/acs.jctc.9b01216
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces 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) 4.14 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.14 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.86 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.20 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.67 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.89 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.21 _ _ false
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1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 6.74 _ _ false
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1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.03 _ _ false
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1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.87 _ _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.60 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.60 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.57 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.82 _ _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.17 _ _ false
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1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.59 _ _ false
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