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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Dec-2021	/redCO2 SnO(001)-Sn(100)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1125.76872502; eV
	9-Dec-2021	crystalNaOCH3_ts_Cl_acetonitrile	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1407.07403838; Eh
	9-Dec-2021	ch3cooh-och2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-383.698825450; Eh
	9-Dec-2021	ch3cooh-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-628.057997866; Eh
	9-Dec-2021	ch3cooch3-ph2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-611.113506479; Eh
	1-Mar-2022	II2_mOS_1	Daelman, Nathan	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-867.35169584; eV
	10-Dec-2021	/AIMD SnO2(110)-Sn(100)-AIMD-it-1	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Ab-Initio Molecular Dynamics	DFT	-	-951.71098248; eV
	10-Dec-2021	/redCO2 SnO2(110)-Sn(100)-AS-1-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1093.70963338; eV
	10-Dec-2021	/redCO2 SnO2(110)-Sn(100)-AS-2-HCOO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1094.52112727; eV
	10-Dec-2021	/redCO2 SnO2(110)-Sn(100)-AS-3-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1070.44758188; eV

Results 59941-59950 of 104128 (Search time: 0.037 seconds).