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

Search

previous
1
...
1826
1827
1828
1829
1830
1831
1832
...
10452
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Feb-2016	CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	-	-188.537154122; Eh
	29-Feb-2016	CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	-	-188.535124368; Eh
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC Dissociated_MC1_111	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1332.09213018; eV
	17-Apr-2019	/Methoxycarbonylation_of_MC1_to_BC Adsorbed_MC1_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-1696.06241043; eV
	22-Jul-2018	/ADF/ADF_P1/Py Py	Petrus, Enric	ADF; 2016	Geometry optimization Minimum	DFT	TZP	-2.57743863; Eh
	21-Jun-2017	Ru-2323	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-466.33229757; eV
	1-Dec-2017	/Racemization/TS_H/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.91332746; Eh
	8-Nov-2018	/water/complexes aq-smeaucl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1954.7421914; Eh
	2-Aug-2018	MDsnap_trimer2_2140	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2222.09350722; eV
	20-Jul-2017	/H2_activation 111_adIn_2xOH	Capdevila-Cortada, Marçal	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1106.73826407; eV

Results 18281-18290 of 104512 (Search time: 0.014 seconds).