ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
878
879
880
881
882
883
884
...
10355
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Apr-2017	K2-PW_PBEsol+U_optimisation	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-450.90540522; eV
	12-Apr-2017	f-Li2-PW_PBEsol+U_dos	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-457.30580363; eV
	12-Apr-2017	f-Li2-PW_HSE03_dos	Hegner, Franziska Simone	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Single point	-	-	-641.16820863; eV
	12-Apr-2017	Li2-PW_PBEsol+U_dos	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-444.85874677; eV
	12-Apr-2017	K2-PW_PBEsol+U_dos	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Single point	-	-	-450.74247781; eV
	12-Apr-2017	lsls-K2-PW_PBEsol+U_optimisation	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-453.01012636; eV
	12-Apr-2017	lsls-K2-PW_HSE03_optimisation	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-642.91644559; eV
	12-Apr-2017	Na2-PW_HSE03_optimisation	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-642.16969641; eV
	12-Apr-2017	lsls-K2-PW_HSE03_dos	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Single point	-	-	-643.01556880; eV
	12-Apr-2017	K2-PW_HSE03_optimisation	Hegner, Franziska Simone	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-644.20532638; eV

Results 8801-8810 of 103542 (Search time: 0.008 seconds).