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

Search

previous
1
...
2241
2242
2243
2244
2245
2246
2247
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Nov-2022	/Oxygen-vacancies/x-ZnZrOx-slab/t-ZnZrOx-1vac/Zn-surf-t-ZnZrOx-1vac m2-t-ZnZrOx-vac-s-9	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-431.78023140; eV
	8-May-2019	/ZnN4 ZnN4-H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-646.68286763; eV
	6-Aug-2020	/freq/interactions/Ag Br_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-114.02375204; eV
	1-Oct-2019	/TS/GenGeoms 30Rot	Garcia, Sergio Pablo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-183.65699018; eV
	3-Aug-2018	Cu(211)-Te-H₂O	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-158.98150529; eV
	3-Aug-2018	Cu(211)-Te-OH	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-155.14241549; eV
	3-Aug-2018	Cu(211)-Te-CO	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-160.29946729; eV
	8-Nov-2018	/noDisp/complexes sin-nhcniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-740.3134676; Eh
	22-Jun-2018	/Gly_12Enol 12enol_a	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	PBE+U	-	-1153.95686607; eV
	22-Jun-2018	/molecules propylene_glycol	Rellán, Marcos	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only	Geometry optimization	PBE	-	-70.18202156; eV

Results 22431-22440 of 103529 (Search time: 0.013 seconds).