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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Jun-2025	Bioallethrin_S_CONF132_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41736394; Eh
29-Jun-2025	Bioallethrin_S_CONF123_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41740989; Eh
29-Jun-2025	Bioallethrin_S_CONF108_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41893887; Eh
29-Jun-2025	Bioallethrin_S_CONF125_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41732145; Eh
29-Jun-2025	Bioallethrin_S_CONF116_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41624409; Eh
29-Jun-2025	Bioallethrin_S_CONF11_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41697479; Eh
6-Feb-2026	/SPVP_EXT_PAH2 SPVP_5Li+_5e-_Cface_opt	Escayola Gordils, Sílvia	-	Single point TS	U-DFT	def2-mSVP	-2917.315617879; Eh
6-Feb-2026	/SPVP_EXT_PAH2 SPVP_5Li+_5e-_Cface_sp	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-TZVPD	-2921.495547408; Eh
6-Feb-2026	/SPVP_EXT_PAH2 SPVP_5Li+_4e-_opt	Escayola Gordils, Sílvia	-	Single point TS	U-DFT	def2-mSVP	-2917.164864160; Eh
6-Feb-2026	/SPVP_TRUNC_PAH1 SPVP_4Li+_4e-_opt	Escayola Gordils, Sílvia	-	Single point	U-DFT	def2-mSVP	-2664.294733117; Eh

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