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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/DCM/TS_DCM ch3nch33-sch2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-691.877024624; Eh
	30-Sep-2021	/DCM/TS_DCM ch3c6h5-seh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2673.80667535; Eh
	30-Sep-2021	/DCM/TS_DCM ch3nhcho-seh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2611.49719517; Eh
	30-Sep-2021	/DCM/TS_DCM ch3sch2ch3-oh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-593.289592109; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ooh-seh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2593.14934752; Eh
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-U-1_0	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-447.31940531; eV
	19-Jan-2022	/benchmark-C4-hydrocarbons 2O-doped-Ni(100)-3x3-CH2-CHCH2CH3-revPBE	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-417.73602915; eV
	18-Feb-2021	/Toluene Carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-670.533684025; Eh
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-CO2-t-2914-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1425.14780300; eV
	16-Feb-2021	/CO2-adsorption CO₂-au-H2O-CO2-t-2916-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1425.49129114; eV

Results 59281-59290 of 104126 (Search time: 0.037 seconds).