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

Search

previous
1
...
2403
2404
2405
2406
2407
2408
2409
...
10606
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 sih3-rush4	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1981.57952139; Eh
	9-Nov-2018	/vacuum/complexes sime3alcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-2032.62570839; Eh
	9-Nov-2018	/vacuum/complexes pme3mosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-1725.56383732; Eh
	9-Nov-2018	/vacuum/complexes pf3mno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-970.589203483; Eh
	9-Nov-2018	/vacuum/complexes shauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-877.777809857; Eh
	8-May-2019	/FeN4-OH FeN4-OH-CO	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-677.64868567; eV
	13-Apr-2021	2O-doped-Ni(100)-3x3-CH2-C(CH3)2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-446.92650100; eV
	9-Nov-2018	/vacuum/complexes sih3-ptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-910.005780703; Eh
	9-Nov-2018	/vacuum/complexes pf3ircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1544.88260560; Eh
	9-Nov-2018	/vacuum/complexes sime3cunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-776.170508649; Eh

Results 24051-24060 of 106051 (Search time: 0.015 seconds).