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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
2-Aug-2018	MDsnap_trimer1_3080	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.96340916; eV
22-Dec-2021	/MainMechanism/Hf TS3-out	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
21-Jun-2019	/wB97X-D PreProd_O_B	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	LanL2DZ; 6-311G**	-1446.32805286; Eh
19-Sep-2018	/2_electrons/2_H+/W2O2S8H2 BC3	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.24070911; 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 BA3	Bandeira, Nuno	ADF; 2017	Geometry optimization Minimum	DFT	TZ2P	-3.23882695; 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
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_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

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