ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
10
11
12
13
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Mar-2020	/M062X_BS1_optimized_structures ga_m062x_dmadprod	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-31G(D,P) SDDALL GEN	-2965.84133836; Eh
	22-Mar-2020	/M062X_BS1_optimized_structures ga_m062x_dmadtsarr	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization TS	RM062X	6-31G(D,P) SDDALL GEN	-2965.80086548; Eh
	22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmadtsa	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RB3LYP	6-31G(D,P) SDDALL GEN	-2967.33040470; Eh
	22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures b3l_pha_prod1	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) SDDALL GEN	-2742.67800256; Eh
	22-Mar-2020	/B3LYP-D3(BJ)_BS1_optimized_structures ga_b3ldb_dmad	G. Algarra, Andrés	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-533.094072942; Eh
	22-Mar-2020	/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_pha_prod1r	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	6-31G(D,P) SDDALL GEN	-2740.62724918; Eh
	22-Mar-2020	/PBE1PBE-D3(0)_BS1_optimized_structures d3b0_pha_ts1r	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RPBE1PBE	6-31G(D,P) SDDALL GEN	-2740.58616168; Eh
	22-Mar-2020	/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_PrAprod	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RPBE1PBE	6-31G(D,P) SDDALL GEN	-2216.01325530; Eh
	22-Mar-2020	/PBE1PBE-D3(0)_BS1_optimized_structures d3p0_pha_tsa	G. Algarra, Andrés	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization TS	RPBE1PBE	6-31G(D,P) SDDALL GEN	-2332.36647396; Eh

Results 121-129 of 129 (Search time: 0.0 seconds).