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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-C3allyl-C1-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1409.83481549; eV
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C3allyl-C1	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-C3allyl	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-
	28-Aug-2024	AFts_orthoscan63108_10	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.75437083; Eh
	28-Aug-2024	tskcn9attack_nrsB	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-8521.81894410; Eh
	28-Aug-2024	tskcn9attack_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-8521.81904603; Eh
	28-Aug-2024	tskcn6attack_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-6443.27944157; Eh
	28-Aug-2024	tskcnattack_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D)	-2979.07408176; Eh
	28-Aug-2024	tsnacnattack	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D)	-2541.47658161; Eh
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C7-2H-TS	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1472.56204268; eV

Results 2691-2700 of 100175 (Search time: 0.005 seconds).