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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Feb-2026	/SPVP_EXT_PAH2 SPVP_2Li+_3e-_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2898.840222698; Eh
6-Feb-2026	/SPVP_EXT_PAH2 SPVP_Li+_2e-_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2891.270004953; Eh
6-Feb-2026	/SPVP_EXT_PAH2 SPVP_2Li+_2e-_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2898.719326573; Eh
6-Feb-2026	/SPVP_EXT_PAH2 SPVP_2Li+_e-_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2898.535336257; Eh
6-Feb-2026	/SPVP_EXT_PAH2 SPVP_Li2S_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2485.294789377; Eh
29-Jun-2025	Bioallethrin_S_CONF246_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41480789; Eh
29-Jun-2025	Bioallethrin_S_CONF249_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41875987; Eh
29-Jun-2025	Bioallethrin_S_CONF292_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41677716; Eh
29-Jun-2025	Bioallethrin_S_CONF304_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41574722; Eh
29-Jun-2025	Bioallethrin_S_CONF280_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41494725; Eh

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