ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
2
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-May-2023	Bulk	Mates Torres, Eric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-64.02986367; eV
	24-May-2023	Slab	Mates Torres, Eric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex	Geometry optimization	DFT	-	-173.12621619; eV
	26-Sep-2023	(3,3,1)_2	Mates Torres, Eric	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-1317.05484998; eV
	26-Sep-2023	(3,2,3)_1	Mates Torres, Eric	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-1315.07703400; eV
	26-Sep-2023	(2,2,1)_1	Mates Torres, Eric	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-937.09307510; eV
	26-Sep-2023	(3,1,2)_1	Mates Torres, Eric	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-1324.23542066; eV
	26-Sep-2023	(3,1,0)_1	Mates Torres, Eric	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-1323.30802086; eV
	26-Sep-2023	bulk	Mates Torres, Eric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 11 2019 12:07:05) complex	Geometry optimization	DFT	-	-196.67143442; eV
	26-Sep-2023	(3,2,0)_1	Mates Torres, Eric	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-1320.05266896; eV
	26-Sep-2023	(3,3,1)_1	Mates Torres, Eric	vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only	Geometry optimization	DFT	-	-1220.72392887; eV

Results 1-10 of 12 (Search time: 0.001 seconds).