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

Search

previous
1
...
1362
1363
1364
1365
1366
1367
1368
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Aug-2018	Cu(211)-Se-H₂O	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-159.40849143; eV
	3-Aug-2018	Cu(211)-Se-OH	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-155.51398998; eV
	3-Aug-2018	Cu(211)-Se-CO	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-160.63969494; eV
	3-Aug-2018	Cu(211)-Se-SH	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-147.65897213; eV
	8-Nov-2018	/water/complexes aq-hZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2349.3036073; Eh
	8-Nov-2018	/water/complexes aq-ialcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1634.9001527; Eh
	8-Nov-2018	/water/complexes aq-hticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1439.7198762; Eh
	8-Nov-2018	/water/complexes aq-ik	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-39.8881958; Eh
	3-Aug-2018	Cu(211)-Se-CO₂-η²(C_O)	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-166.63270010; eV
	3-Aug-2018	Cu(211)-Se-CO₂-η¹(C)	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-166.67274058; eV

Results 13641-13650 of 104583 (Search time: 0.012 seconds).