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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Feb-2026	/SPVP_TRUNC_PAH1 SPVP_3Li+_3e-_Li2S_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2262.233574807; Eh
6-Feb-2026	/SPVP_TRUNC_PAH1 SPVP_3Li+_3e-_3Li2S_opt	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-mSVP	-1463.398427933; Eh
6-Feb-2026	/SPVP_TRUNC_PAH1 SPVP_3Li+_3e-_2Li2S_opt	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-mSVP	-1861.218438913; Eh
6-Feb-2026	/SPVP_TRUNC_PAH1 SPVP_3Li+_3e-_3Li2S_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-1465.718579600; Eh
6-Feb-2026	/SPVP_TRUNC_PAH1 SPVP_3Li+_3e-_2Li2S_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-1864.006472366; Eh
6-Feb-2026	/SPVP_EXT_PAH2 SPVP_8Li+_8e-_Cface_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2944.261720423; Eh
6-Feb-2026	/SPVP_TRUNC_PAH1 SPVP_3Li+_3e-_opt	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-mSVP	-2656.718339393; Eh
29-Jun-2025	Bioallethrin_S_CONF126_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41871758; Eh
29-Jun-2025	Bioallethrin_S_CONF128_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41895056; Eh
29-Jun-2025	Bioallethrin_S_CONF129_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41462041; Eh

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