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Showing results 19327 to 19346 of 20459 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
15-Dec-2016	W132_muO2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	W132_muOmuS	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	W132_muS2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	W72Mo60_muO2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	W72Mo60_muO_muS	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
15-Dec-2016	W72Mo60_muS2	Melgar, Dolores	ADF; 2012; 01	Geometry optimization	DFT	TZP	-
3-Oct-2019	wat_dosmet240ph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3425.5670597; Eh
3-Oct-2019	wat_onemetBpf3b	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+G(D,P) SDD GEN	-3380.2414206; Eh
3-Oct-2019	wat_set_Brpdpf32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3981.39977991; Eh
3-Oct-2019	wat_set_Brpdpf3cis	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3340.39551958; Eh
3-Oct-2019	wat_set_Brpdpf3trans	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3340.39518749; Eh
3-Oct-2019	wat_set_Brpdpph32	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-4772.13274687; Eh
3-Oct-2019	wat_set_Brpdpph3cis	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) SDD GEN	-3735.76392258; Eh
3-Oct-2019	wat_set_Me	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) GEN	-39.8471784708; Eh
3-Oct-2019	wat_set_Ph	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G(D,P) GEN	-231.577879224; Eh
9-Nov-2018	/water//water complexes aq-bpinalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1877.4308632; Eh
9-Nov-2018	/water//water complexes aq-bpinauph3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-732.9953249; Eh
9-Nov-2018	/water//water complexes aq-bpinconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-682.5356091; Eh
9-Nov-2018	/water//water complexes aq-bpincro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-566.9143371; Eh
9-Nov-2018	/water//water complexes aq-bpincunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-620.9752456; Eh

Showing results 19327 to 19346 of 20459 < previous next >