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Showing results 62610 to 62629 of 63196 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Feb-2020	X	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.32443088; Eh
27-Mar-2023	X	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2854.10990964; Eh
6-Nov-2023	x-ray_packing	Nicaso, Marco	AMS; 2021.101; r94406	Single point	BP86	DZP; TZP	-1570.956042; eV
22-Feb-2020	X_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2219364; Eh
22-Feb-2020	XI	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.31952461; Eh
22-Feb-2020	XI_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2202663; Eh
22-Feb-2020	XII	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.31872353; Eh
22-Feb-2020	XII_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2198482; Eh
22-Feb-2020	XIII	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.32677951; Eh
22-Feb-2020	XIII_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2283044; Eh
22-Feb-2020	XIV	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3060.33694360; Eh
22-Feb-2020	XIV_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3061.2353749; Eh
22-Feb-2020	XIX	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2981.43050586; Eh
22-Feb-2020	XIX_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-2982.3123692; Eh
12-Aug-2021	/XPS XPS-Cu(100)-1Sn-Cu-2p	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-477.01110669; eV
12-Aug-2021	/XPS XPS-Cu(100)-1Sn-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-191.59889401; eV
12-Aug-2021	/XPS XPS-Cu(100)-1Sn-Sn-3d	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-147.11403027; eV
12-Aug-2021	/XPS XPS-Cu(100)-Cu-2p	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-476.06207988; eV
12-Aug-2021	/XPS XPS-Cu(100)-ref	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-190.46374351; eV
12-Aug-2021	/XPS XPS-Cu(111)-1Sn-Cu-2p	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-478.67334233; eV

Showing results 62610 to 62629 of 63196 < previous next >