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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Pyrazine
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# Comment :
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# code : CFOUR
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 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} (n \rightarrow \pi^\star) 4.15 _ _ false
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1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false
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1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.02 _ _ false
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1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.71 _ _ false
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1 1 A_g 1 1 A_g (n \rightarrow 3s) 6.65 _ _ false
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1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.74 _ _ false
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1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.88 _ _ false
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1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.21 _ _ false
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