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

Search

previous
1
...
2283
2284
2285
2286
2287
2288
2289
...
10353
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Feb-2019	sa-IrZn-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-407.75596265; eV
	12-Feb-2019	sa-NiAg-0011	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-255.45442263; eV
	9-Nov-2018	/noDisp/complexes sin-ncsmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1755.7330961; Eh
	9-Nov-2018	/vacuum/complexes fenilclcunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1058.12473889; Eh
	9-Nov-2018	/vacuum/complexes fenilclptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1309.97161699; Eh
	9-Nov-2018	/vacuum/complexes chch2tame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-294.658080734; Eh
	9-Nov-2018	/vacuum/complexes fenilclZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-3039.73355073; Eh
	28-May-2022	/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Pd-2CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-336.00823127; eV
	23-Mar-2020	/Paper/Outputs_Inputs_CGET/NBO V_NBO	García, Cristina	Gaussian; 09	Single point Structure	RwB97XD	GENECP	-1512.549643; Eh
	9-Nov-2018	/vacuum/complexes chch2rhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-570.157933437; Eh

Results 22851-22860 of 103529 (Search time: 0.013 seconds).