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

Search

previous
1
...
591
592
593
594
595
596
597
...
10606
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Oct-2017	/2V/V2_Product V2_Product	González Fabra, Joan	ADF; 2016	Geometry optimization TS	DFT	TZ2P	-
	24-Oct-2017	/Keggin_POM_catalyst/Gaussian_Benchmark TSepim-PBE_TZP	Rellán, Marcos	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311G*	-51756.6070112; Eh
	24-Oct-2017	/Keggin_POM_catalyst/Adsorption_assisted_by_a_water_molecule Mads-H2O	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-561.35345911; eV
	24-Oct-2017	/Keggin_POM_catalyst/Explicit_water TSepim_H2O-opt1	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-559.86491157; eV
	29-Sep-2017	TSmajor_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.82383426; Eh
	29-Sep-2017	7minor_tbu_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	lanl2dz; 6-31+g(d)	-4183.24481518; Eh
	29-Sep-2017	TSminor_e_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-3541.76919073; Eh
	8-May-2017	Ru-32002	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-351.92872927; eV
	18-Oct-2017	/2V/V2_Diol/Scan/Zoom Zoom	González Fabra, Joan	ADF; 2016	Single point	DFT	TZP	-
	24-Oct-2017	/Keggin_POM_catalyst/Explicit_water Gdiss_H2O-opt1	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	-	-	-560.77271314; eV

Results 5931-5940 of 106051 (Search time: 0.006 seconds).