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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Jun-2024	/Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-27vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-28vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Interfaces/r-TiO₂-M/r-TiO₂-Ni r-TiO₂-Ni-26vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	28-Aug-2024	SP_c120cn_2_kcn4_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-7343.2119179; Eh
	28-Aug-2024	wb97xdSP_c60_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311+G(D,P)	-2285.8620907; Eh
	28-Aug-2024	wpbehkcisSP_c60_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RHSEKCIS	6-311+G(D,P)	-2284.4524223; Eh
	28-Aug-2024	SP_c120cn_2_kcn4_radan_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311+G(D,P)	-
	28-Aug-2024	wpbehkcisSP_c120_c_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311+G(D,P)	-
	20-Sep-2024	int_IIIa	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-3506.93779407; Eh
	20-Sep-2024	int_IIIc	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-3506.93846033; Eh

Results 80561-80570 of 104124 (Search time: 0.047 seconds).