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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	22-Dec-2021	/MainMechanism/Hf TS3-2out	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
	19-Sep-2018	/2_electrons/Tafel_mechanism/Mo2O2S6H2 H2_released	Bandeira, Nuno	ADF; 2017	Geometry optimization TS	DFT	TZ2P	-2.92438717; Eh
	19-Sep-2018	/2_electrons/Tafel_mechanism/Mo2O2S6H2 BB1	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-2.94882963; Eh
	21-Jun-2019	/wB97X-D After_borylation	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LanL2DZ; 6-311G**	-2141.40290793; Eh
	19-Sep-2018	/2_electrons/Tafel_mechanism/Mo2O2S6H2 TS	Bandeira, Nuno	ADF; 2017	TS	DFT	TZ2P	-2.82757390; Eh
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/TSS24_S25 TSS24-S25_spbs	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1511.005021; Eh
	1-Mar-2022	Pt-4O-2Ce3-30_31	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.36485275; eV
	6-Aug-2020	/freq/intermediates/Cu/F top	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-138.22097600; eV

Results 32151-32160 of 104079 (Search time: 0.021 seconds).