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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
23-Jul-2021	27CFL-OH	Espiñeira, Paula	ADF; 2016	Geometry optimization	PBE	TZ2P	-
23-Jul-2021	27SFL-OH	Espiñeira, Paula	ADF; 2016	Geometry optimization	PBE	TZ2P	-
23-Jul-2021	27sulfoneFL-OH	Espiñeira, Paula	ADF; 2016	Geometry optimization	PBE	TZ2P	-
23-Jul-2021	4C7SFL-OH	Espiñeira, Paula	ADF; 2016	Geometry optimization	PBE	TZ2P	-
10-Dec-2021	/AIMD SnO(001)-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	-	-1034.79772768; eV
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	/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	/AIMD SnO2(110)-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	-	-956.49465522; eV
10-Dec-2021	/AIMD SnO2(110)-Sn(100)-AIMD-it-3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Ab-Initio Molecular Dynamics	DFT	-	-954.92965721; eV
17-Jul-2022	/benchmark-solvation Cu(100)-3x3-2CuCO3-2-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-181.58010496; eV
17-Jul-2022	/benchmark-solvation Cu(100)-3x3-2CuCO3-3-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-196.24607498; eV
17-Jul-2022	/benchmark-solvation Cu(100)-3x3-2CuCO3-4-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-212.30825160; eV
17-Jul-2022	/benchmark-solvation Cu(100)-3x3-2CuCO3-5-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-227.59579922; eV
17-Jul-2022	/benchmark-solvation Cu(100)-3x3-CuCO-1-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-154.71426820; eV
17-Jul-2022	/benchmark-solvation Cu(100)-3x3-CuCO-2-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-169.28342328; eV
17-Jul-2022	/benchmark-solvation Cu(100)-3x3-CuCO-3-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-183.91228304; eV
17-Jul-2022	/benchmark-solvation Cu(100)-3x3-CuOH-1-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-148.72080003; eV
17-Jul-2022	/benchmark-solvation Cu(100)-3x3-CuOH-2-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-163.39240417; eV
17-Jul-2022	/benchmark-solvation Cu(100)-3x3-CuOH-3-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-178.92036256; eV
17-Jul-2022	/benchmark-solvation Cu(111)-3x3-2CuCO3-2-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-184.86791875; eV

Showing results 1 to 20 of 2122 next >