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

Search

previous
1
...
5
6
7
8
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2019	/B2O4(C2H4)2 Int3_Ni_B_C	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1269.55460524; Eh
	21-Jun-2019	/B2O4(C2H4)2 Int2-Ni-B2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1269.55678018; Eh
	21-Jun-2019	/B2O4(C2H4)2 Int1-Niiso2	Mateo, Anna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1015.36798111; Eh
	21-Jun-2019	/RealCat TS2b2pin22	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-2368.31511282; Eh
	21-Jun-2019	/RealCat TS2b2nep2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-2289.63823558; Eh
	21-Jun-2019	/RealCat cat_simple	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-857.786295162; Eh
	21-Jun-2019	/Pirrol React	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G**	-363.930274508; Eh
	21-Jun-2019	/Pinacolato TS3CsB-O	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LanL2DZ; 6-311G**	-1446.73342512; Eh
	21-Jun-2019	/Pinacolato Product	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-815.200961797; Eh
	21-Jun-2019	/Pirrol Prev2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LanL2DZ; 6-311G**	-1693.73348207; Eh

Results 71-80 of 80 (Search time: 0.002 seconds).