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

Search

previous
1
...
2462
2463
2464
2465
2466
2467
2468
...
10448
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 tiofenomno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-882.659986729; Eh
	9-Nov-2018	/vacuum/complexes brcuch3_2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-250.786115877; Eh
	9-Nov-2018	/vacuum/complexes xepdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-486.636847954; Eh
	9-Nov-2018	/vacuum/complexes xemno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-345.117081042; Eh
	9-Nov-2018	/vacuum/complexes xewco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-649.434521249; Eh
	8-May-2019	/FeN4-OH FeN4-OH-CO2	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-683.96365009; eV
	13-Apr-2021	3O-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	-	-453.07501421; eV
	9-Nov-2018	/vacuum/complexes smefecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1482.54437237; Eh
	9-Nov-2018	/vacuum/complexes xeircoph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-919.401966270; Eh
	9-Nov-2018	/vacuum/complexes tiofenoauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1031.75188995; Eh

Results 24641-24650 of 104471 (Search time: 0.015 seconds).