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

Search

previous
1
...
1441
1442
1443
1444
1445
1446
1447
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-May-2019	/CuN4 CuN4-H	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-649.78575397; eV
	9-Nov-2018	/water//water complexes aq-bpinfecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1298.4281756; Eh
	9-Nov-2018	/water//water complexes aq-bpinnbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-534.9409579; Eh
	9-Nov-2018	/water//water complexes aq-bpinticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1693.1463745; Eh
	9-Nov-2018	/water/metal_frag aq-ptf5b3lypIV	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-618.7900863; Eh
	9-Nov-2018	/water//water complexes aq-brrhh2o5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-505.852534; Eh
	9-Nov-2018	/water//water complexes aq-brmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1278.1044479; Eh
	9-Nov-2018	/vacuum/complexes imidazolconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-654.020296032; Eh
	9-Nov-2018	/water//water complexes aq-brfecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1518.4740458; Eh
	9-Nov-2018	/water/ligands aq-xeb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	sdd	-15.5393067; Eh

Results 14431-14440 of 104583 (Search time: 0.01 seconds).