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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Mar-2026	/SiMo Si00Mo03O09-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.42095447; Eh
	18-Mar-2026	/SiMo Si00Mo02O08-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.50308420; Eh
	18-Mar-2026	/SiMo Si00Mo02O07-2H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.92778699; Eh
	18-Mar-2026	/SiMo Si00Mo02O07-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.95886871; Eh
	18-Mar-2026	/SiMo Si01Mo05O19-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.99650640; Eh
	25-Jun-2024	/Intermediates/Cd/10m10 H2S	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cd/10m10 HS	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Zn/0001 2323-2223	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	5-Sep-2023	/Adsorptions/Cu-Zn₄ZrOx-b CH₃O-Cu-Zn₄ZrOx-b	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1768.60662913; eV
	5-Sep-2023	/Adsorptions/Cu-Zn₄ZrOx-b HCOO-Cu-Zn₄ZrOx-b	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1767.91457628; eV

Results 56101-56110 of 104126 (Search time: 0.032 seconds).