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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)-AS-2-HCOO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1152.67971438; eV
	10-Dec-2021	/redCO2 SnO2(110)-Sn(100)-AS-2-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1082.74198127; eV
	10-Dec-2021	/redCO2 SnO(001)-Sn(100)-AS-1-H	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1128.72700169; eV
	10-Dec-2021	/redCO2 SnO2(110)-Sn(100)-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1067.80505143; eV
	9-Dec-2021	ch3cooch3-oTs-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-1163.54055378; Eh
	9-Dec-2021	ch3cooh-c6h5-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-460.875348221; Eh
	9-Dec-2021	ch3cooch3-oh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-344.388334990; Eh
	10-Dec-2021	/redCO2 SnO2(110)-Sn(100)-AS-1-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1082.74824907; eV
	9-Dec-2021	ch3cooch3-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-281.780778416; Eh
	9-Dec-2021	ch3nh3-och2ch3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-250.916837745; Eh

Results 60631-60640 of 104157 (Search time: 0.036 seconds).