ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
20
21
22
23
24
25
26
...
147
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Mar-2020	/M06HF_BS1_optimized_structures hfga_m06_dmadts	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM06HF	6-31G(D,P) SDDALL GEN	-2965.70186498; Eh
	22-Mar-2020	/wB97XD_BS1_optimized_structures w_pha_ts1	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RwB97XD	6-31G(D,P) SDDALL GEN	-2741.99155410; Eh
	22-Mar-2020	/BP86-D3(BJ)_BS1_optimized_structures ga_bp86db_TSdmad	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDDALL GEN	-2967.33042789; Eh
	22-Mar-2020	/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_dmadts	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RPBE1PBE	6-31G(D,P) SDDALL GEN	-2965.06262873; Eh
	22-Mar-2020	/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_PrAts	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RPBE1PBE	6-31G(D,P) SDDALL GEN	-2624.19075950; Eh
	22-Mar-2020	/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_cf3pha_tsa	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RPBE1PBE	6-31G(D,P) SDDALL GEN	-3005.82816165; Eh
	29-Mar-2020	TS2-AsPh3	Garcia Melchor, Max	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-13979.6884774; Eh
	29-Mar-2020	TS1-AsPh3	Garcia Melchor, Max	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-13979.6908342; Eh
	22-Mar-2020	/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_fpha_tsa	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RPBE1PBE	6-31G(D,P) SDDALL GEN	-2431.51079536; Eh
	29-Mar-2020	TS2-noAsPh3	Garcia Melchor, Max	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	RwB97XD	LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN	-11051.5121270; Eh

Results 221-230 of 1466 (Search time: 0.002 seconds).