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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Sep-2021	/Water/EG_LG_water sch2ch3_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-477.586295063; Eh
	30-Sep-2021	/Water/EG_LG_water sh_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-398.953092371; Eh
	29-Nov-2021	/Lattice-incorporations/Subsurface Rh-5	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1097.18936625; eV
	29-Nov-2021	/Lattice-incorporations/Subsurface Co-6	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1096.49534757; eV
	31-Jan-2020	FeFeCu-siu	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1917.05650087; eV
	31-Jan-2020	FeFe-si	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1914.57461335; eV
	19-Jan-2022	/benchmark-CO-adsorption Ni(100)-3x3-revPBE-CO-fcc	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-358.13112765; eV
	18-Feb-2021	/Ethanol Peroxyformate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-422.137158494; Eh
	30-Sep-2021	/Water/EG_LG_water ph2_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-342.672138642; Eh
	29-Nov-2021	/Lattice-incorporations/Subsurface Au-6	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1090.95566783; eV

Results 17431-17440 of 103529 (Search time: 0.011 seconds).