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Showing results 2412 to 2431 of 63063 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
7-Mar-2024	A9	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G LANL2DZ SDD GENECP*	-1112.74133625; Eh
11-May-2021	A_	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G(D) GENECP	-1132.93419285; Eh
15-Feb-2023	A_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2066.9859792; Eh
15-Oct-2018	a_2	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1400.49389568; Eh
15-Oct-2018	a_2-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1400.24166455; Eh
15-Oct-2018	a_2-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1400.02687052; Eh
15-Oct-2018	a_4	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1400.48477762; Eh
15-Oct-2018	a_4-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1400.23276902; Eh
15-Oct-2018	a_4-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1400.01924159; Eh
15-Oct-2018	a_6-m06l	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06L	6-31+g(d)	-1400.24590016; Eh
15-Oct-2018	a_6-OPBE	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UOPBE	6-31+g(d)	-1400.03218967; Eh
15-Oct-2018	a_6_	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+g(d)	-1400.49431067; Eh
15-Oct-2018	a_6_freq	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g(d)	-1400.49431067; Eh
29-Oct-2019	a_alkoxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3037.88878912; Eh
3-Feb-2017	A_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	-	-615.630458379; Eh
29-Oct-2019	a_hemicarb	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-3226.45700511; Eh
20-Mar-2024	A_N	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-559.6246575; Eh
20-Mar-2024	A_N_N	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-773.5355923; Eh
20-Mar-2024	A_N_N_W	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-850.0197495; Eh
20-Mar-2024	A_N_W	Garay Ruiz, Diego	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	CC-PVTZ	-636.1000272; Eh

Showing results 2412 to 2431 of 63063 < previous next >