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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-Dec-2021	/AIMD SnO(001)-Sn(100)-AIMD-it-2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Ab-Initio Molecular Dynamics	DFT	-	-1034.22590624; eV
	10-Dec-2021	/redCO2 SnO(001)-Sn(100)-AS-2-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1151.43181240; eV
	25-Jun-2024	/Intermediates/Au/100 C3H8N2_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-221.24594960; eV
	25-Jun-2024	/Intermediates/Pt/100 C7H8	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-371.79120374; eV
	25-Jun-2024	/Intermediates/Ag/110 H2S_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Zn/10m10 O_4	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	9-Dec-2021	ch3cooh-nch33-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-403.644896864; Eh
	9-Dec-2021	ch3cooh-ash2-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2466.28872323; Eh
	10-Dec-2021	/redCO2 SnO2(110)-Sn(100)-AS-2-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1093.47526228; eV
	10-Dec-2021	/redCO2 SnO(001)-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	-	-1151.50174904; eV

Results 60621-60630 of 104157 (Search time: 0.041 seconds).