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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jun-2025	Bioallethrin_S_CONF101_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.42756235; Eh
	29-Jun-2025	Bioallethrin_S_CONF102_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.42903394; Eh
	29-Jun-2025	Bioallethrin_S_CONF108_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.42986514; Eh
	29-Jun-2025	Bioallethrin_S_CONF116_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.42675032; Eh
	29-Jun-2025	Bioallethrin_S_CONF100_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.42812195; Eh
	29-Jun-2025	Bioallethrin_S_CONF117_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.42793599; Eh
	29-Jun-2025	Bioallethrin_S_CONF114_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.42800785; Eh
	29-Jun-2025	Bioallethrin_S_CONF104_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.42907152; Eh
	29-Jun-2025	Bioallethrin_S_CONF82_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-965.40536477; Eh
	6-Feb-2026	/SPS_EXT_PAH2 SPS_3Li+_3e-_Li2S_opt	Escayola Gordils, Sílvia	-	Single point Minimum	U-DFT	def2-mSVP	-2058.540547422; Eh

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