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

Search

previous
1
...
34
35
36
37
38
39
40
...
1295
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-Feb-2017	D_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	ONIOM; M062X; UFF	-	-983.351838610; Eh
	3-Feb-2017	Water_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-76.4253004768; Eh
	3-Feb-2017	C_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1352.92390868; Eh
	24-Jan-2019	/Reductive_Elimination 8	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-1644.3236948; Eh
	3-Feb-2017	TS1_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-1968.79114978; Eh
	26-Jan-2017	3c+H	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-842.877832890; Eh
	24-Jan-2019	/Rearrangement-Deproton-Oxidation 13	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1769.0526315; Eh
	24-Jan-2019	_Ru(bpy)3_2+_triplet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311++G**	-1580.3533694; Eh
	24-Jan-2019	_Ru(bpy)3_2+_singlet	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311++G**	-1580.4263952; Eh
	17-Jan-2019	/L2 1c	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1334.08443807; Eh

Results 361-370 of 12948 (Search time: 0.004 seconds).