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
30-Apr-2019	Cl_radical	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-460.1695784; Eh
3-Oct-2019	gas_sp2_ts_pdph3_c_cis	Besora, Maria	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RB3LYP	GEN	-
22-Dec-2021	/MainMechanism/Ti TS3-2O	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-21.27633627; Eh
28-May-2022	/AuPd-CuPd-NiAl Cu3Pd(100)-p(3x3)-Cu-COCH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-312.57651064; eV
13-Apr-2021	4O-doped-Ni(100)-3x3-CH2-CHCH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-457.08811196; eV
23-Mar-2020	/Paper/Outputs_Inputs_CGET/II_H_CPstar II_H_Cpstar	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) LANL2DZ GENECP	-1203.78216141; Eh
10-May-2016	/full_capsule_optimisations C70_ABAB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-82.28973779; Eh
10-May-2016	/empty_capsules_single_point C90_AASB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/empty_capsules_single_point C84_ABSA	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/empty_capsules_single_point C84_SBSB	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-

Results 24231-24240 of 104471 (Search time: 0.015 seconds).