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Browsing by Subject Alkali metals

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Showing results 1 to 13 of 13

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2021	fe4co4_2Li_H2O	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-15043.9196929; Eh
	30-Aug-2021	fe4co4_2Na_H2O	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-15284.3458776; Eh
	30-Aug-2021	fe4co4_K	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-15483.4770735; Eh
	30-Aug-2021	fe4co4_K_H2O	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Single point Structure	RPBEPBE	GEN	-15559.4640586; Eh
	30-Aug-2021	fe4co4_Li	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-14891.2897316; Eh
	30-Aug-2021	fe4co4_Li_2H2O	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-15043.9196929; Eh
	30-Aug-2021	fe4co4_Li_H2O	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-14967.6333872; Eh
	30-Aug-2021	fe4co4_Na	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-15045.9346420; Eh
	30-Aug-2021	fe4co4_Na_2H2O	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-15198.5364199; Eh
	30-Aug-2021	fe4co4_Na_H2O	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-15122.2591540; Eh
	30-Aug-2021	H2O	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-76.2837497981; Eh
	30-Aug-2021	Li(H2O)4	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-312.660656596; Eh
	30-Aug-2021	Na(H2O)6	Jover Modrego, Jesús	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-619.880125039; Eh

Showing results 1 to 13 of 13