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

Search

previous
1
...
2341
2342
2343
2344
2345
2346
2347
...
10393
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	5-Nov-2018	_withPt_static_H_H2vedle	Fako, Edvin	vasp; 5.3.3; 18Dez12 (build Mar 26 2013 14:08:17) complex	Single point	DFT	-	-175.03759814; eV
	5-Nov-2018	_OH_j0_5	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-180.07160469; eV
	5-Nov-2018	_H_5	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-170.91496740; eV
	5-Nov-2018	_OH_5	Fako, Edvin	vasp; 5.3.3; 18Dez12 (build Mar 26 2013 14:08:17) complex	Single point	DFT	-	-
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/1p 1p	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GENECP	-515.229749727; Eh
	9-Nov-2018	/noDisp/complexes sin-sZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2746.5177581; Eh
	9-Nov-2018	/noDisp/complexes sin-sznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-665.3355627; Eh
	5-Nov-2018	_withoutyPt_static_OH_OH1vedle	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-175.08124099; eV
	5-Nov-2018	_withoutyPt_static_CN_CN1vedle	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-180.85971708; eV
	5-Nov-2018	_OH_j4_5	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-177.37804911; eV

Results 23431-23440 of 103928 (Search time: 0.013 seconds).