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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-May-2022	/CuAg Cu(100)-3x3-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-141.41865224; eV
	28-May-2022	/CuAg Cu(100)-3x3-CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-145.74145997; eV
	28-May-2022	/CuAg Cu(100)-3x3-CH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-137.83659956; eV
	9-Oct-2020	Ni1-In2O3-i38	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1123.12371028; eV
	9-Oct-2020	Ni1-In2O3-i39	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1123.58049828; eV
	9-Oct-2020	Ni2-In2O3-i22	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1134.63417465; eV
	9-Oct-2020	Ni1-In2O3-i40	García Muelas, Rodrigo	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1108.53407366; eV
	9-Oct-2020	NiO	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 10:02:23) complex	Geometry optimization	DFT	-	-45.41754206; eV
	18-Feb-2021	/ORCA_DLPNO/p_Isopropyltoluene TS_Peroxo_Break	Garay Ruiz, Diego	Orca; 4.0.1.2; RELEASE	Single point	DLPNO-CCSD(T)	def2-TZVP; AutoAux	-666.51333482; Eh
	28-May-2022	/CuAg Cu(100)-3x3-CHCO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-153.94789825; eV

Results 26801-26810 of 103529 (Search time: 0.016 seconds).