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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Oct-2017	/reactions/ni fs_a05	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-442.68564859; eV
	26-Oct-2017	/Other_Phosphines 5-I-PMePh2	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2946.82852389; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-subsurf-t-ZnZrOx-1vac m4-t-ZnZrOx-vac-ss-7	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.54586396; eV
	2-Aug-2018	MDsnap_trimer2_4400	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.75168545; eV
	17-Oct-2017	/Adsorption/niru/4x4/phenol 5	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.18561936; eV
	26-Oct-2017	/Other_Phosphines 6-I-PM2Ph	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G(d,p)	-2139.79859270; Eh
	28-Nov-2017	ol-RuFe-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-421.34135029; eV
	17-Oct-2017	/Adsorption/niru/4x4/benzene 3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-415.44171684; eV
	17-Oct-2017	/reactions/ni ts_b43_2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-598.10048594; eV
	11-Apr-2021	/N_sulfonylguanidine n1-ts1-gp	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D)	-1405.15288042; Eh

Results 18861-18870 of 104510 (Search time: 0.013 seconds).