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25 lines
2.5 KiB
Plaintext
25 lines
2.5 KiB
Plaintext
# Molecule : Triazine
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# Comment :
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# code : MOLPRO
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# method : NEVPT2,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_1 1 1 A_1'' (n \rightarrow \pi^\star) 4.61 _ _ false
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1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.89 _ _ false
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1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.88 _ _ false
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1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.95 _ _ false
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1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.30 _ _ false
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1 1 A_1 1 1 E' (n \rightarrow 3s) 7.45 _ _ false
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1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.98 _ _ false
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1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.34 _ _ false
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1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.51 _ _ false
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1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.61 _ _ false
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1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.71 _ _ false
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1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 5.05 _ _ false
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1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.73 _ _ false
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1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.36 _ _ false
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