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22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyrazine
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# Comment :
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# code : CFOUR
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# method : CCSDT-3,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) 4.20 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.80 _ _ false
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1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.74 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.87 _ _ false
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1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 _ _ 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) 7.35 _ _ false
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1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.52 _ _ false
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1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 8.02 _ _ false
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