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

Search

previous
1
...
2412
2413
2414
2415
2416
2417
2418
...
10448
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/vacuum/complexes cnznch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-359.915497753; Eh
	9-Nov-2018	/vacuum/complexes coalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-1736.56538484; Eh
	12-Feb-2019	sa-CuRe-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-177.66841491; eV
	12-Feb-2019	sa-AuPt-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-153.15739019; eV
	12-Feb-2019	sa-CuRh-0000	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-174.74626848; eV
	4-Jan-2022	LaErLa	Garay Ruiz, Diego	ADF; 2019	Geometry optimization	BP86	TZP; DZP	-
	13-Apr-2021	Cu(100)-3x3-CH2-CHCH2CH3	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-315.99397680; eV
	1-Mar-2022	Pt-4O-2Ce3-30_32	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.55647314; eV
	1-Mar-2022	Pt-4O-2Ce3-30_34	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-857.14276785; eV
	30-Apr-2019	F_radical	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-99.7600951; Eh

Results 24141-24150 of 104471 (Search time: 0.015 seconds).