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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Apr-2019	/Catalytic_cycle_1 I5Syn_Si_Up_Trans_1	Fianchini, Mauro	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RM062X	-	-2278.28019625; Eh
2-May-2019	TS3noa_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2679.5831148; Eh
2-May-2019	INT5noa_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-2679.6112315; Eh
2-May-2019	INT12_m06sp	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-3176.75125; Eh
2-May-2019	INT5noa	Besora, Maria	Gaussian; 09; AM64L-G09RevB.01	Geometry optimization Minimum	RB3LYP	-	-2680.39005809; Eh
2-May-2019	INT1	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-3177.65954179; Eh
2-Aug-2018	MDsnap_dimer1_4780	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.56521422; eV
2-Aug-2018	MDsnap_trimer3_40	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2230.20757874; eV
29-Sep-2025	/Optimizations/PBE_D3_U/Ovac_surface_pristine-like h2-het-a-hfo2	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1325.64208850; eV
19-Mar-2026	/VW V00W02O08-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-3.58985221; Eh

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