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

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Feb-2017	TS3_gas_	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	ONIOM; M062X; UFF	-	-983.303119139; Eh
3-Feb-2017	F_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	ONIOM; M062X; UFF	-	-983.330405137; Eh
2-Aug-2018	MDsnap_trimer2_3300	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.72481262; eV
14-Jun-2017	Ni-7	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-314.94560401; eV
14-Jun-2017	Ni-3	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	-	-	-316.44587120; eV
1-Dec-2017	/Racemization/Prod Prod	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.399385675; Eh
26-Oct-2017	/Path_b HC2COOH	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization Minimum	DFT	DZP	-1.65410198; Eh
26-Oct-2017	/Path_b 1b_	Bandeira, Nuno	ADF; 2013; 01	Geometry optimization	DFT	DZP; TZP	-
24-Jan-2019	/Reductive_Elimination TS-6-Ni(II)	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-2083.5844991; Eh
8-May-2017	Ru-34105	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-366.58133805; eV

Results 8171-8180 of 103542 (Search time: 0.006 seconds).