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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BC4	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.23736442; Eh
	19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BA3	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.23882695; Eh
	30-Sep-2021	/Water/TS_water ch3ooh-oTf-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1152.66881814; Eh
	3-Oct-2019	thf_onemetBb	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+G(D,P) SDD GEN	-3200.3852131; Eh
	1-Mar-2022	Pt-4O-2Ce3-29_34	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.26784204; eV
	4-Jun-2019	CeO2_OH-HCe	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-298.00257828; 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
	21-Jun-2019	/wB97X-D Int3_Ni_B_OCs	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LanL2DZ; 6-311G**	-1446.27762638; Eh
	21-Jun-2019	/wB97X-D TS2-model	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	LanL2DZ; 6-311G**	-2141.37418765; Eh

Results 31471-31480 of 104079 (Search time: 0.02 seconds).