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

Search

previous
1
...
1555
1556
1557
1558
1559
1560
1561
...
10355
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)-O-O	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-152.51359843; eV
	8-Nov-2018	/water/complexes aq-iconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-439.9725428; Eh
	8-Nov-2018	/water/complexes aq-iircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-915.5996002; Eh
	8-Nov-2018	/water/complexes aq-herush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1693.0931389; Eh
	8-Nov-2018	/water/complexes aq-ifecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1055.8975955; Eh
	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-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-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-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

Results 15571-15580 of 103542 (Search time: 0.01 seconds).