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

Search

previous
1
...
1091
1092
1093
1094
1095
1096
1097
...
1236
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 heptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-621.588293642; Eh
	9-Nov-2018	/water/metal_frag aq-fecl2b3lyp_sextet	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1044.234641; Eh
	9-Nov-2018	/water//water complexes aq-bpinconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-682.5356091; Eh
	9-Nov-2018	/water/metal_frag aq-nbnh24b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-280.8027454; Eh
	9-Nov-2018	/water/metal_frag aq-niph3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-514.0653596; Eh
	9-Nov-2018	/water/metal_frag aq-PdPH3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-471.093518; Eh
	9-Nov-2018	/water/metal_frag aq-ticl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1438.9356062; Eh
	9-Nov-2018	/water/metal_frag aq-cro3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-312.6847663; Eh
	9-Nov-2018	/water/metal_frag aq-aucl3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1516.3828649; Eh
	9-Nov-2018	/water/ligands aq-scnb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-491.1809061; Eh

Results 10931-10940 of 12354 (Search time: 0.008 seconds).