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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
12-Dec-2016	/Al6Cr6_models/Cr2_0_4 Cr2_0_4	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.32419478; Eh
12-Dec-2016	/Al6Cr6_models/Cr2_2_2 Cr2_2_2	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33337025; Eh
22-Feb-2020	B_sp_basisset	García, Cristina	Gaussian; 09	Single point Structure	RB3LYP	GENECP	-3102.0009228; Eh
12-Dec-2016	/ZnAl12 ZnAl12	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-19.34891592; Eh
5-Nov-2018	_OH1_t1	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-175.05433300; eV
17-Jan-2019	/L4 1c-OHadduct	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1560.46097737; Eh
12-Dec-2016	/Al6Cr6_models/Cr2_3_1 Cr2_3_1b	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33755011; Eh
12-Dec-2016	/Al6Cr6_models/Cr1_0_5 Cr1_0_5	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.31988896; Eh
12-Dec-2016	/Al6Cr6_models/Cr1_1_4 Cr1_1_4	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.32353328; Eh
12-Dec-2016	/Al6Cr6_models/Cr3_0_3 Cr3_0_3	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	TZP	-21.33017311; Eh

Results 5831-5840 of 103083 (Search time: 0.006 seconds).