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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Jun-2025	Allethrin_CONF89_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41765885; Eh
29-Jun-2025	Allethrin_CONF70_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41759304; Eh
29-Jun-2025	Allethrin_RR_CONF1_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-965.41520788; Eh
29-Jun-2025	Allethrin_CONF78_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41803804; Eh
29-Jun-2025	Allethrin_CONF8_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41739589; Eh
29-Jun-2025	Allethrin_CONF80_water	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.41923836; Eh
1-Feb-2026	TS-2aa_dash_D1_IRC	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-1108.34082167758197; Eh
1-Feb-2026	TS-2ac_D1_IRC	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-1108.33323001803524; Eh
1-Feb-2026	TS-2ab_D1_IRC	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-1108.34169921317084; Eh
29-Jun-2025	Allethrin_RR_CONF104_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43511944; Eh

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