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30 lines
3.2 KiB
Plaintext
30 lines
3.2 KiB
Plaintext
# Molecule : Tetrazine
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# Comment :
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# code : CFOUR
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# method : CC3(FC),aug-cc-pVQZ
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# geom : CC3,aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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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) 2.45 _ _ false
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1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 3.68 _ _ false
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1 1 A_g 2 1 A_g (n,n \rightarrow \pi^\star, \pi^\star) 6.19 _ _ true
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1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 4.90 _ _ false
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1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.22 _ _ false
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1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.46 _ _ false
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1 1 A_g 2 1 A_u (n \rightarrow \pi^\star) 5.52 _ _ false
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1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.60 _ _ true
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1 1 A_g 2 1 B_{2g} (n \rightarrow \pi^\star) 6.13 _ _ false
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1 1 A_g 2 1 B_{1g} (n \rightarrow \pi^\star) 6.92 _ _ false
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1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 1.86 _ _ false
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1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 3.45 _ _ false
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1 1 A_g 1 3 B_{1g} (n \rightarrow \pi^\star) 4.21 _ _ false
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1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.54 _ _ false
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1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.52 _ _ false
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1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.05 _ _ false
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1 1 A_g 2 3 A_u (n \rightarrow \pi^\star) 5.11 _ _ false
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1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.34 _ _ true
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1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.43 _ _ false
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