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

Search

previous
1
...
1408
1409
1410
1411
1412
1413
1414
...
10459
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water//water complexes aq-fenilticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1670.8063025; Eh
	9-Nov-2018	/water//water complexes aq-fenilcro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-544.5527503; Eh
	9-Nov-2018	/water//water complexes aq-fenilmno3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-561.6209774; Eh
	9-Nov-2018	/vacuum/complexes nh2conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-484.174089131; Eh
	9-Nov-2018	/vacuum/complexes nh2auph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-534.904581328; Eh
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol c2h5+h_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-730.06191057; eV
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol ts_4_5_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-728.96220409; eV
	9-Nov-2018	/water//water complexes aq-fenilniph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-745.8554144; Eh
	9-Nov-2018	/water//water complexes aq-ffecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1144.3197397; Eh
	9-Nov-2018	/water//water complexes aq-copdph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-584.4644568; Eh

Results 14101-14110 of 104583 (Search time: 0.01 seconds).