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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(Full),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_1 1 1 B_{3u} (n \rightarrow \pi^\star) 2.45 _ _ false
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1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.67 _ _ false
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1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 6.17 _ _ true
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1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 4.88 _ _ false
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1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.21 _ _ false
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1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.45 _ _ false
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1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.50 _ _ false
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1 1 A_1 1 1 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.58 _ _ true
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1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.10 _ _ false
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1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 6.91 _ _ false
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1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.85 _ _ false
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1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.43 _ _ false
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1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.18 _ _ false
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1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.53 _ _ false
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1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.51 _ _ false
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1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.04 _ _ false
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1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.10 _ _ false
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1 1 A_1 1 3 B_{3g} (n,n \rightarrow \pi^\star, \pi^\star) 7.32 _ _ true
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1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.42 _ _ false
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