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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Sep-2024	/CO-coverage 4-CO_L	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	28-Aug-2024	tsc120cn_2c_dissockcn4_nrsB	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-7343.91206077; Eh
	28-Aug-2024	tsc120cn_2c_dissockcn4_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-7343.91216906; Eh
	28-Aug-2024	tsc120cn_2c_dissoc_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D)	-5265.38471994; Eh
	28-Aug-2024	tsc120cn_2c	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D)	-4665.53335531; Eh
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C1-C5H-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Single point	DFT	-	-1454.13938558; eV
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C1-C5H	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C6H	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	28-Aug-2024	SP_tskcn4attack_nrs_highereps	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-5057.2657071; Eh
	28-Aug-2024	SP_tskcn3attack_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-4364.4032368; Eh

Results 171-180 of 100134 (Search time: 0.003 seconds).