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

Search

previous
1
...
5831
5832
5833
5834
5835
5836
5837
...
10413
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	i212202+i130101-i342303+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-178.07342445; eV
	29-Jul-2021	i220101+i121101-i341108+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-171.91550443; eV
	29-Jul-2021	i212102+i100101-i312105+i000000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-165.04065992; eV
	27-Jun-2023	E-F2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1819.03061510; Eh
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/m-ZnZrOx-1vac/Zn-surf-m-ZnZrOx-1vac m3-m-ZnZrOx-vac-s-11	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-432.95855046; eV
	29-Nov-2021	/Profiles/Au-In2O3 Au-In₂O₃-i15	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1114.81904946; eV
	28-Jul-2021	H4O2	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-1.06528563; Eh
	28-Jul-2021	H5O2	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-1.02823881; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ash2-br-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-2290.27024259; Eh
	30-Sep-2021	/DCM/TS_DCM ch3ash2-cf3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2614.77529298; Eh

Results 58331-58340 of 104126 (Search time: 0.035 seconds).