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

Search

previous
1
...
179
180
181
182
183
184
185
...
1285
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	21-Jun-2018	/DMF_solvent/Cluster_DMF Cluster-5_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-1242.23522534; Eh
	21-Jun-2018	/DMF_solvent/Cluster_DMF Cluster-6_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-1490.68909612; Eh
	21-Jun-2018	/DMF_solvent/Cluster_DMF Cluster-3_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-745.332803858; Eh
	21-Jun-2018	/DMF_solvent/Cluster_DMF Cluster-2_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-496.885751227; Eh
	21-Jun-2018	/DMF_solvent Bc-Ligand_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-1112.00363093; Eh
	21-Jun-2018	/DMF_solvent 4b-cat-II_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-2867.89993197; Eh
	21-Jun-2018	/DMF_solvent 4a_dimer_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	SDD; 6-31G(d)	-3193.24580396; Eh
	21-Jun-2018	/DMF_solvent 4b-cat-I_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-2370.97819770; Eh
	21-Jun-2018	/THF_solvent/Clusters_THF Cluster-7_THF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(d)	-1626.73348300; Eh
	21-Jun-2018	/DMF_solvent 4a_DMF	Mudarra, Ángel Luís; Mudarra, Ángel Luís	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	SDD; 6-31G(d)	-1596.59237767; Eh

Results 1811-1820 of 12842 (Search time: 0.004 seconds).