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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C4-C3allyl-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-1463.23551883; eV
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C4allyl	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	6-Sep-2024	/B3LYP/PMo P02Mo05O23-1H	Buils, Jordi	ADF; 2019	Single point	B3LYP	TZP	-
	6-Sep-2024	/M06L/Mo H2O	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-
	28-Aug-2024	AFts_orthoscan63108_3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76917150; Eh
	28-Aug-2024	AFts_orthoscan63108_4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76818434; Eh
	28-Aug-2024	AFts_orthoscan63108_2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76976653; Eh
	29-Jul-2024	SP_TSE2_SM11	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1053.4439577; Eh
	29-Jul-2024	SP_TSE2_SM15	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1284.2890307; Eh
	29-Jul-2024	SP_TSE2_SM14	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-945.1108263; Eh

Results 861-870 of 100136 (Search time: 0.003 seconds).