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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2024	SP_TSA3aiso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1321.3798985; Eh
	29-Jul-2024	SP_TSA2b	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1321.3923294; Eh
	29-Jul-2024	SP_TSA3a	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1321.3676255; Eh
	8-Jan-2025	/Heptane-cleavage/RuNi-c RuNi-c-C7-H	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Geometry optimization	DFT	-	-1472.78480857; eV
	28-Aug-2024	SP_tskcn6attack_nrsB	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-6442.9578912; Eh
	28-Aug-2024	SP_tskcn4attack_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-5057.2584965; Eh
	28-Aug-2024	SP_tskcn6attack_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-6442.9587175; Eh
	29-Jul-2024	SP_TS2_SM6_OtherSide	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1293.7514329; Eh
	29-Jul-2024	SP_TS2_SM7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1101.957032; Eh
	6-Nov-2023	/Co/NEB CH2CO_CO+CH2	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-512.94318043; eV

Results 1611-1620 of 100136 (Search time: 0.004 seconds).