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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
1-Jun-2022	Ru_3xN6	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1328.39513395; eV
1-Jun-2022	Ru_3xN5	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1306.36872831; eV
2-Mar-2021	/Tungsten/W04O15_1H W04O15_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.66334591; Eh
2-Mar-2021	/Tungsten/W4O13_0H W4O13_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-5.62923193; Eh
27-Jun-2023	SP_tsE-F3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1819.32686; Eh
27-Jun-2023	SP_E-C2jp	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-2215.5352464; Eh
2-Mar-2021	/Molybdenum/Mo36O128_32H Mo36O128_32H	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
27-Jun-2023	prodC-Z	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-959.577667602; Eh
29-Nov-2021	/Profiles/Au-In2O3 Au-In₂O₃-i03	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1105.48070549; eV
1-Oct-2021	atfms_9BBN_am	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-1192.26077870; Eh

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