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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Sep-2024	/Ni_111_C Ni-CH3O	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-286.60391435; eV
	13-Sep-2024	/Ni_111_C Ni-CH4	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-284.00918873; eV
	13-Sep-2024	/Ni_111_C Ni-CH3	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-279.92013081; eV
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan1561_7	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.76196699; Eh
	29-Jul-2024	TS2_SM10	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) SDD GENECP	-1232.15376229; Eh
	29-Jul-2024	TfO	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GEN	-961.571515182; Eh
	13-Sep-2024	/Ni_111_C/TSs TS_CHOH+H__CH2OH_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-286.38425333; eV
	13-Sep-2024	/Ni_111_C/TSs TS_CH3+H__CH4_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-283.37324360; eV
	13-Sep-2024	/Ni_111_C/TSs TS_CH2+__CH3_	González Acosta, José Manuel	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-279.40214027; eV
	29-Jul-2024	SP_TSF3a-chair	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1090.2628771; Eh

Results 841-850 of 100136 (Search time: 0.003 seconds).