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

Search

previous
1
...
2207
2208
2209
2210
2211
2212
2213
...
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 fenilomek	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-374.471189178; Eh
	13-Apr-2023	/CO2-activation-5H2O PdMLPt(111)-(3x3)-far-K-5H2O-Clean	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-334.87971760; eV
	9-Nov-2018	/vacuum/complexes fenilomeircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1250.29627579; Eh
	9-Nov-2018	/vacuum/complexes fenilomenbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-627.104962435; Eh
	9-Nov-2018	/vacuum/complexes piridinarhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-739.990727777; Eh
	9-Nov-2018	/noDisp/complexes sin-otame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-292.0169468; Eh
	9-Nov-2018	/vacuum/complexes fenilomeptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-964.891609727; Eh
	9-Nov-2018	/vacuum/complexes scnptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1109.76932905; Eh
	9-Nov-2018	/vacuum/complexes fenilno2wco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1070.17684203; Eh
	9-Nov-2018	/vacuum/complexes scnalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g*	-2114.43209016; Eh

Results 22091-22100 of 103529 (Search time: 0.013 seconds).