ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
3
4
5
6
7
8
9
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Mar-2020	/wB97XD_BS1_optimized_structures ga_W_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) GEN	-532.897902258; Eh
	22-Mar-2020	/wB97XD_BS1_optimized_structures ga_W_dmadprodr	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-31G(D,P) SDDALL GEN	-2966.65992399; Eh
	22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ff_cluster	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RBP86	6-31G(D,P) SDDALL GEN	-2434.69739859; Eh
	22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ff_pha	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RBP86	6-31G(D,P) GEN	-308.406630848; Eh
	22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ff_pha_prod1	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RBP86	6-31G(D,P) SDDALL GEN	-2743.15622923; Eh
	22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G(D,P) GEN	-533.099160663; Eh
	22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_dmadprodr	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2967.36176059; Eh
	22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures b3l_cluster	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2434.21765482; Eh
	22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-308.421122835; Eh
	22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadprodr	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2967.36173574; Eh

Results 51-60 of 86 (Search time: 0.001 seconds).