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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Jun-2024	/Layer/In₂O₃ In₂O₃-1l-19vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	28-Aug-2024	AFtskcn4attack_scan936_11	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-2770.48429117; Eh
	11-Sep-2024	SI8	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD 6-31G(D,P) GENECP	-4899.46069378; Eh
	11-Sep-2024	SI9	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	SDD 6-31G(D,P) GENECP	-4899.43512570; Eh
	18-Jun-2024	/Transition_states/Au/111 2302-1201+1101	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	23-Jul-2025	/TiO2(110)/CxHyS/Methanethiol/top_M5c config_2	Van Hout, Thomas	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1110.24377874; eV
	19-Mar-2026	/AsTaW As01Ta04W05O31-3H-iso-23113	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-13.65727940; Eh
	19-Mar-2026	/AsTaW As01Ta06W05O39-1H-iso-136328	Buils, Jordi	ADF; 2019; 304	Geometry optimization	PBE	TZP	-17.43664085; Eh
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_088 disp_088	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61061118; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_163 disp_163	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61256375; eV

Results 80491-80500 of 104124 (Search time: 0.047 seconds).