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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Feb-2026	AX1_Orca_TDDFT	Novotny, Jan	Orca; 6.1.0; RELEASE	Single point	TDDFT	def2-TZVPP; CPCM(chloroform)	-1625.45164484976499; Eh
6-Feb-2026	EQ2_Orca_TDDFT	Novotny, Jan	Orca; 6.1.0; RELEASE	Single point	TDDFT	def2-TZVPP; CPCM(chloroform)	-3431.37725235996413; Eh
6-Feb-2026	AX2_Orca_TDDFT	Novotny, Jan	Orca; 6.1.0; RELEASE	Single point	TDDFT	def2-TZVPP; CPCM(chloroform)	-3431.36431544489551; Eh
6-Feb-2026	EQ1_Orca_TDDFT	Novotny, Jan	Orca; 6.1.0; RELEASE	Single point	TDDFT	def2-TZVPP; CPCM(chloroform)	-1625.45023137441626; Eh
29-Jun-2025	Allethrin_RS_CONF39_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.42642612; Eh
29-Jun-2025	Allethrin_RS_CONF252_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41265301; Eh
29-Jun-2025	Allethrin_RS_CONF255_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41292797; Eh
29-Jun-2025	Allethrin_RS_CONF51_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41209207; Eh
29-Jun-2025	Allethrin_RS_CONF52_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41420441; Eh
29-Jun-2025	Allethrin_RS_CONF35_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41210668; Eh

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