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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
6-Sep-2024	/B3LYP/V H4O2	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
7-Jan-2025	/Heptane-cleavage/RuNi RuNi-C3allyl-C1-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1406.97555767; eV
16-Jan-2026	/FG_dataset/group3N/ir/111 ir-37N1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-470.43442681; eV
7-Jan-2025	/Heptane-cleavage/RuNi RuNi-C3allyl	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
21-Jan-2025	azido(methyl)_pyridine-N-oxide	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-526.0345526068; Eh
21-Jan-2025	Ethynyl_pyridine_N-oxide_5	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-399.3480866517; Eh
21-Jan-2025	azido_pyridine_N-oxide	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-486.7573201946; Eh
21-Jan-2025	OI_2CH3CN	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-6078.291638670; Eh
21-Jan-2025	OI_3CH3CN	Aragay, Gemma	TURBOMOLE; 7.0	Geometry optimization	DFT	def-SV(P)	-6210.978675560; Eh
13-Dec-2024	/CH4 Cu111-COH	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-

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