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14 lines
1017 B
Plaintext
14 lines
1017 B
Plaintext
# Molecule : Tetrazine
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# Comment :
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# code :
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# method : CASPT2,6-31+G(d)
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jctc.8b01205
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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 2 1 A_g (n,n \rightarrow \pi^\star,\pi^\star) 4.86 _ _ false
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1 1 A_g 1 1 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 6.00 _ _ false
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1 1 A_g 1 3 B_{3g} (n,n \rightarrow \pi^\star_1,\pi^\star_2) 5.54 _ _ false
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