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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
19-Mar-2026	/PMoW P01Mo04W07O39-0H-iso-231000	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.62582544; Eh
19-Mar-2026	/PMoW P01Mo03W08O39-0H-iso-241922	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-16.68836423; Eh
19-Mar-2026	/PMoW P01Mo01W08O34-3H-iso-600	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-14.79274233; Eh
19-Mar-2026	/PMoW P01Mo01W05O22-1H-iso-4	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-9.27444672; Eh
19-Mar-2026	/PMoW P01Mo04W01O19-1H-iso-24	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-7.85552965; Eh
16-Jan-2026	/FG_dataset/amides/ni/111 ni-49X1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-336.72297136; eV
20-May-2025	E2_wb97xd_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	CC-PVTZ GENECP	-1579.7138466; Eh
20-May-2025	E2_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-1579.4157485; Eh
20-May-2025	E3_m062x_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	CC-PVTZ GENECP	-828.3713268; Eh
20-May-2025	E3_b3lyp_toluene	Arranz, Isabel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-828.7708023; Eh

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