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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-May-2024	/Profiles/Pd₂-mpg-C₃N₄ VPH-Pd₂-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	10-Sep-2024	Pt_NO3_2_1S_hcl	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2026.87782177; eV
	19-Mar-2026	/Mo Mo03O14-8H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	19-Mar-2026	/Mo Mo08O26-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-
	26-Aug-2024	azido_HLT_b3lyp_6311Gdp	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-526.4817674; Eh
	26-Aug-2024	geom4_ee_LLT_631Gd	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G(D)	-6616.23647; Eh
	26-Aug-2024	geom148_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5224864; Eh
	18-Jun-2024	/Transition_states/Au/111 2314-2201+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Au/111 2225-2113+0111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Au/111 2621-2522	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 76911-76920 of 104126 (Search time: 0.044 seconds).