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22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyridazine
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# Comment :
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# code : CFOUR
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# method : CCSDT,6-31+G(d)
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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 B_1 (n \rightarrow \pi^\star) 3.95 _ _ false
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1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 4.48 _ _ false
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1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.32 _ _ false
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1 1 A_1 2 1 A_2 (n \rightarrow \pi^\star) 5.86 _ _ false
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1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.27 _ _ false
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1 1 A_1 2 1 B_1 (n \rightarrow \pi^\star) 6.51 _ _ false
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1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.97 _ _ false
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1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.26 _ _ false
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1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 4.19 _ _ false
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1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.36 _ _ false
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1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.94 _ _ false
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