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

Search

previous
1
...
11
12
13
14
15
16
17
...
1236
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	2-Aug-2024	teoa_ald	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-516.720295776; Eh
	2-Aug-2024	teoa_cat	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-517.164274961; Eh
	2-Aug-2024	hteoa	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-518.411984761; Eh
	14-Aug-2024	C60CPH-66-La3+-Int	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D,P) SDD GENECP	-2913.98745322; Eh
	14-Aug-2024	C60CPH-66-La3+-P	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	RM062X	6-31G(D,P) SDD GENECP	-2914.00237136; Eh
	14-Aug-2024	C60CPH-66-La3+-TS	Cui, Chengxing	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM062X	6-31G(D,P) SDD GENECP	-2913.96750174; Eh
	8-Nov-2024	75-Rh2-Ac4-C-Ph-CO2Et-CH4_Ethoxy_TS	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Structure	RB3LYP	6-31G(D,P) LANL2DZ GEN	-1711.22386484; Eh
	14-Aug-2024	C60CPH-66-Gd-Int	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	UM062X	6-31G(D,P) SDD GENECP	-3245.19531879; Eh
	14-Aug-2024	C60CPH-65-Gd-P	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization Minimum	UM062X	6-31G(D,P) SDD GENECP	-3245.24290569; Eh
	14-Aug-2024	C60CPH-65-Gd-TS	Cui, Chengxing	Gaussian; 16; EM64L-G16RevA.03	Geometry optimization TS	UM062X	6-31G(D,P) SDD GENECP	-3245.17071632; Eh

Results 131-140 of 12354 (Search time: 0.002 seconds).