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

Search

previous
1
...
5
6
7
8
9
10
11
...
1236
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2024	eqe_1e_exc	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD; TD-FC	CC-PVDZ GEN	-1977.06741120; Eh
	2-Aug-2024	ebe_exc	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD; TD-FC	CC-PVDZ GEN	-2297.74590842; Eh
	2-Aug-2024	eqe_1e_n-coo	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-2165.62417512; Eh
	2-Aug-2024	eqe_1e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-1977.07767530; Eh
	8-Nov-2024	TpF27Ag-THF	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4456.84678335; Eh
	8-Nov-2024	TpF27Ag	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-4224.33404722; Eh
	8-Nov-2024	N2CHCF3	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-485.770434369; Eh
	8-Nov-2024	THF	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-232.468713159; Eh
	14-Aug-2024	C60CPH-65-La-Int	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	UM062X	6-31G(D,P) SDD GENECP	-2914.93812850; Eh
	14-Aug-2024	C60CPH-66-Gd-TS	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization TS	UM062X	6-31G(D,P) SDD GENECP	-3245.17518859; Eh

Results 71-80 of 12354 (Search time: 0.003 seconds).