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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Aug-2024	tsc120cn_2c_dissoc	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D)	-4827.78721219; Eh
	29-Jul-2024	SP_TSA2aiso_OtherSide	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1321.3929286; Eh
	29-Jul-2024	SP_TSA2aiso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1321.3897678; Eh
	6-Nov-2023	/Co/adsorption/CH2CO bridge	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-512.94318043; eV
	6-Nov-2023	/Co/adsorption/CH2CO hollow	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-512.49551334; eV
	6-Nov-2023	/Co/adsorption/CH bridge	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-493.14611230; eV
	6-Nov-2023	/Co/adsorption/CH atop	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-491.00845183; eV
	28-Aug-2024	SP_tsc60cn_ksalt_attack2_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	6-311+G(D,P)	-5264.6540759; Eh
	29-Jul-2024	SP_TS2_SM11_OtherSide	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1284.5708531; Eh
	28-Aug-2024	SP_tsc60cn_kcn4_attack2_nrs	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311+G(D,P)	-

Results 901-910 of 100136 (Search time: 0.003 seconds).