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

Search

previous
1
...
1367
1368
1369
1370
1371
1372
1373
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2018	/water/complexes aq-hemno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-332.5588985; Eh
	8-Nov-2018	/water/complexes aq-heoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-318.6988078; Eh
	8-Nov-2018	/water/complexes aq-hfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1505.5866356; Eh
	8-Nov-2018	/water/complexes aq-hmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-330.5425483; Eh
	3-Aug-2018	Cu(111)-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	-	-155.01980786; eV
	3-Aug-2018	Cu(111)-Clean	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-128.61189409; eV
	23-Jul-2018	/1butene/Pt/100/1H C4H9NT+HtoC4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-302.47443358; eV
	23-Jul-2018	/1butene/Pt/100/1H C4H9T+H	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-303.40258422; eV
	23-Jul-2018	/1butene/Pt/100/1H C4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-302.93115225; eV
	23-Jul-2018	/1butene/Pt/100/1H C4H8	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-299.95787610; eV

Results 13691-13700 of 104583 (Search time: 0.009 seconds).