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

Search

previous
1
...
2120
2121
2122
2123
2124
2125
2126
...
10451
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Apr-2019	/PU1_formation TS_MC2_diss_110	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1611.97648112; eV
	28-Nov-2017	ol-ZnCo-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-146.94275991; eV
	28-Nov-2017	ol-NiRu-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-321.91470170; eV
	28-Nov-2017	ol-ZnFe-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-136.59123933; eV
	12-Feb-2019	sa-RuPt-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-431.80061335; eV
	12-Feb-2019	sa-ZnAg-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-66.29755956; eV
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631d TS2W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D)	-635.849715249; Eh
	8-May-2017	Ru-5-33	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	-	-	-342.40676932; eV
	17-Apr-2019	/PU1_formation TS_MC2_diss_100	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Improved Dimer Method	DFT	-	-1695.93799195; eV
	9-Nov-2018	/vacuum/complexes omek	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-143.464011196; Eh

Results 21221-21230 of 104508 (Search time: 0.012 seconds).