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

Search

previous
1
...
13
14
15
16
17
18
19
...
1236
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Nov-2024	05-CO2EtProdSec	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-425.687633495; Eh
	8-Nov-2024	02-Propane	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-119.160636794; Eh
	29-Aug-2024	/NF-BM NF-BM-R3_P3	Tolbatov, Iogann	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	CC-PVTZ	-460.844959324; Eh
	2-Aug-2024	ebe_2e_Ncoo_Ncoo	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	CC-PVDZ GEN	-2675.07409824; Eh
	2-Aug-2024	ebe_1e-N-co2	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-2486.40286355; Eh
	2-Aug-2024	ebe_1e	Solé Daura, Albert	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UwB97XD	CC-PVDZ GEN	-2297.86511091; Eh
	8-Nov-2024	80-Rh2-Ac4-C-pCF3Ph-CO2CH2CF3-CH4_Oxy_Int-I	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) LANL2DZ GEN	-2346.00535394; Eh
	8-Nov-2024	02-TpBrCF3_2Ag-Int-I	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3393.93841007; Eh
	8-Nov-2024	03-TpBrCF3_2Ag-TS_I-II	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3393.89971039; Eh
	8-Nov-2024	00-TpBrCF3Ag-THF	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3140.64005270; Eh

Results 151-160 of 12354 (Search time: 0.003 seconds).