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

Search

previous
1
...
1740
1741
1742
1743
1744
1745
1746
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-Jan-2020	FeCuCu-siu	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1911.97762588; eV
	31-Jan-2020	FeCuFe-siu	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1915.83551089; eV
	31-Jan-2020	Fe-i-FeI-s	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1917.12853146; eV
	31-Jan-2020	FeFeFe-siu	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1921.10574899; eV
	31-Jan-2020	CuFe-si	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1910.16460329; eV
	31-Jan-2020	FeFe-iu	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1914.20549970; eV
	31-Jan-2020	Cu-t	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1900.36416385; eV
	19-Jan-2022	/benchmark-CO-adsorption Ni(100)-3x3-revPBE-CO-bridge	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-358.08988573; eV
	18-Feb-2021	/Ethanol TS_Py_Addition	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-670.499339255; Eh
	30-Sep-2021	/Water/ch3-EG_LG_water ch3c6h5_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-271.635357049; Eh

Results 17421-17430 of 103529 (Search time: 0.012 seconds).