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

Search

previous
1
...
6302
6303
6304
6305
6306
6307
6308
...
10448
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Nov-2021	/Profiles/Ru-In2O3 Ru-In₂O₃-i01	Morales-Vidal, Jordi	vasp; 5.4.1; 05Feb16 (build Jul 31 2017 15:54:50) complex	Geometry optimization	DFT	-	-1101.93340062; eV
	30-Jun-2023	Ru-3xN6-pristine-3xN6-4.26_03	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1977.30690644; eV
	30-Jun-2023	Ru-3xN6-pristine-3xN6-4.26_04	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1977.44735493; eV
	28-Sep-2021	/cation-accumulation Au(111)-3sqrt3x3sqrt3-Mg-t-1241-fs	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Single point	DFT	-	-1396.24999504; eV
	26-Feb-2024	ch3ptph32_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G SDD GENECP*	-2232.32496343; Eh
	4-Sep-2023	tpsstpssSP_TSI1-5	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RTPSSTPSS	6-311+G(D,P) SDD GENECP	-1061.4425895; Eh
	20-Nov-2021	pme3incl2-corr	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1383.27938239; Eh
	20-Nov-2021	aq-pme3pdhph32	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1275.8675252; Eh
	20-Nov-2021	aq-nme3pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-645.6160916; Eh
	20-Nov-2021	nme3oso3-corr	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-490.085965744; Eh

Results 63041-63050 of 104471 (Search time: 0.038 seconds).