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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	19-Nov-2024	/Ag/MD/Li_72_H2O_SS_IP/slow_growth/Li_move 1	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1378.05897055; eV
	19-Nov-2024	/Ag/MD/Li_72_H2O_SS_IP/slow_growth/Li_move 4	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Ab-Initio Molecular Dynamics	DFT	-	-1377.28809732; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-255-HOCCOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1871.93266023; eV
	10-Jul-2022	/solvation sol-off-OD-Cu-255-CHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1852.51566620; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-255-CHO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1853.16718904; eV
	10-Jul-2022	/solvation sol-on-OD-Cu-254-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1840.93895029; eV
	10-Jul-2022	/redCO2 Cu(100)-p(3x3)-CO2CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-366.51079404; eV
	6-Jul-2022	/redCO2 Cu(100)	Dattila, Federico	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-320.44132838; eV
	29-Aug-2024	/NF-BM NF-BM-R3_P3	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-460.844959324; Eh
	10-Jul-2022	/solvation sol-on-OD-Cu-254-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 7 2017 12:03:20) complex	Geometry optimization	DFT	-	-1849.37999270; eV

Results 2161-2170 of 100136 (Search time: 0.005 seconds).