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19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Tetrazine
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# Comment :
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# code : Dalton
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# method : CCSDR(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# set : QUEST#3,0
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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) 2.54 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.77 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.63 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.34 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.04 _ _ false
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