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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Apr-2021	3O-doped-Ni(100)-3x3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-416.46848637; eV
	19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BB5	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.25626421; Eh
	19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BB8	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.25277072; Eh
	19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BB4	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.25931377; Eh
	3-Oct-2019	thf_dosmet240pf3new	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-4021.2410075; Eh
	3-Oct-2019	thf_dostransPh240	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-4811.9643696; Eh
	1-Mar-2022	Pt-4O-2Ce3-29_36	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.41912412; eV
	1-Mar-2022	Pt-4O-2Ce3-29_35	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.20668425; eV
	21-Jun-2019	/wB97X-D Int3_Ni_B_CCs	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LanL2DZ; 6-311G**	-1446.32901246; Eh
	19-Sep-2018	/2_electrons/Tafel_mechanism/Mo2O2S8H2 BB1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.24656163; Eh

Results 25471-25480 of 93712 (Search time: 0.014 seconds).