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

Search

previous
1
...
2237
2238
2239
2240
2241
2242
2243
...
10353
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 h2sfecl3bai	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1904.06584588; Eh
	9-Nov-2018	/vacuum/complexes h2sgacl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1782.21821192; Eh
	9-Nov-2018	/vacuum/complexes ph3hgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-519.613266807; Eh
	9-Nov-2018	/vacuum/complexes h2shgi2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-575.858752304; Eh
	9-Nov-2018	/vacuum/complexes ph3fecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1847.95256584; Eh
	9-Nov-2018	/vacuum/complexes ph3ptph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-805.741941411; Eh
	9-Nov-2018	/vacuum/complexes oniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-589.191368880; Eh
	3-Aug-2018	Cu(111)-Se-XCO₂	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-154.78433254; eV
	3-Aug-2018	Cu(111)-CO₂-η¹(C)	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-150.46015577; eV
	3-Aug-2018	Cu(111)-HCOO-bi	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-154.64416189; eV

Results 22391-22400 of 103529 (Search time: 0.014 seconds).