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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2024	IRCTSF4-chair	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-31G(D) SDD	-1090.07499736; Eh
	29-Jul-2024	IRCTSE7bN	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-31G(D) SDD	-1073.67718818; Eh
	10-Sep-2024	Pt_NO3_2_keto4_acet_carbon	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2027.41945009; eV
	30-May-2024	/CO3_react Au100	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	29-Jul-2024	TSF3ciso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1090.05272985; Eh
	29-Jul-2024	TSF3d	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1090.05163470; Eh
	29-Jul-2024	TSF4a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) SDD GENECP	-1090.09350980; Eh
	10-Sep-2024	Pt_NO3_2_1S_acet_metal	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2043.79904276; eV
	6-Sep-2024	/M06L/W W12O42-1H	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	31-May-2024	/Profiles/mpg-C₃N₄ H-VP-mpg-C₃N₄	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-

Results 391-400 of 100136 (Search time: 0.003 seconds).