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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
29-Jun-2025	Allethrin_RR_CONF154_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-965.41298408; Eh
29-Jun-2025	Allethrin_RR_CONF116_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-965.41078234; Eh
29-Jun-2025	Allethrin_RR_CONF123_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-965.41155540; Eh
29-Jun-2025	Allethrin_RR_CONF141_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-965.41113114; Eh
29-Jun-2025	Allethrin_RR_CONF142_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-965.41227981; Eh
29-Jun-2025	Allethrin_RR_CONF15_gas	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J	-965.41428948; Eh
1-Feb-2026	TS-D_T1_IRC	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-1107.67819853293940; Eh
1-Feb-2026	TS-C_T1_IRC	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-1107.67008414609700; Eh
1-Feb-2026	TS-B_T1_IRC	Hölter, Niklas	Orca; 6.0.1; RELEASE	Single point	DFT	def2-TZVP; DEF2/J; CPCM(Acetonitrile)	-1107.68477773132463; Eh
29-Jun-2025	Allethrin_RR_CONF112_octanol	Alcamí, Manuel	Orca; 5.0.2; RELEASE	Single point	DFT	def2-TZVPP; def2/J; cpcm	-965.43557448; Eh

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