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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Feb-2026	/SPVP_TRUNC_PAH1 SPVP_5Li+_5e-_opt	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-mSVP	-2671.853443277; Eh
6-Feb-2026	/SPVP_EXT_PAH2 SPVP_5Li+_4e-_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2921.356375736; Eh
6-Feb-2026	/SPVP_TRUNC_PAH1 SPVP_4Li+_4e-_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2668.062501446; Eh
6-Feb-2026	/SPVP_TRUNC_PAH1 SPVP_3Li+_3e-_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2660.456147784; Eh
6-Feb-2026	/SPVP_TRUNC_PAH1 SPVP_5Li+_5e-_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2675.632191018; Eh
29-Jun-2025	Bioallethrin_S_CONF432_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41634181; Eh
29-Jun-2025	Bioallethrin_S_CONF49_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41519287; Eh
29-Jun-2025	Bioallethrin_S_CONF52_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41420359; Eh
29-Jun-2025	Bioallethrin_S_CONF54_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41497937; Eh
29-Jun-2025	Bioallethrin_S_CONF57_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41831844; Eh

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