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

Search

previous
1
...
422
423
424
425
426
427
428
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Apr-2019	/PU1_formation TSurea_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1698.95851082; eV
	17-Apr-2019	/PU1_formation TSurea_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1782.31570343; eV
	17-Apr-2019	/PU1_formation TSurea_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-2006.43032153; eV
	17-Apr-2019	/CeO2_surfaces CeO2_110_3x3	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1090.05526455; eV
	17-Apr-2019	/CeO2_surfaces CeO2_111_4x4	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1174.79059324; eV
	17-Apr-2019	/CeO2_surfaces CeO2_100_4x4	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1537.87326345; eV
	17-Apr-2019	/CeO2_surfaces CeO2_111_4x6	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1762.16729355; eV
	17-Apr-2019	/PU1_formation PU1_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1699.17019281; eV
	17-Apr-2019	/PU1_formation PU1_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1782.74400710; eV
	30-Jan-2019	/Gas_Opt/wB97XD/Reactants/Cat/SOLV SOLV	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311G**	-1179.6893983; Eh

Results 4241-4250 of 104124 (Search time: 0.005 seconds).