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Browsing by Author Mason, Alex

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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.
	17-Oct-2022	beta-alkyl_transfer_step	Mason, Alex	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GENECP*	-442.097979525; Eh
	17-Oct-2022	Decane	Mason, Alex	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-394.450202963; Eh
	17-Oct-2022	H2	Mason, Alex	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-1.17957102462; Eh
	17-Oct-2022	H2_elimination_transition-state	Mason, Alex	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GENECP*	-443.302807578; Eh
	17-Oct-2022	Heptane	Mason, Alex	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-276.477581548; Eh
	17-Oct-2022	Propane	Mason, Alex	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-119.180682300; Eh
	17-Oct-2022	Propyl_hydrogenolysis_transition-state	Mason, Alex	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GENECP*	-168.041314090; Eh
	17-Oct-2022	Propylene	Mason, Alex	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-117.944049892; Eh
	17-Oct-2022	Septyl_hydrogenolysis_transition-state	Mason, Alex	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GENECP*	-325.332206808; Eh
	17-Oct-2022	ZrH3-propyl	Mason, Alex	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GENECP*	-166.876155765; Eh
	17-Oct-2022	ZrH3-sec-decyl	Mason, Alex	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GENECP*	-442.143039772; Eh
	17-Oct-2022	ZrH3-septyl	Mason, Alex	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GENECP*	-324.172755971; Eh
	17-Oct-2022	ZrH4	Mason, Alex	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GENECP*	-48.8824082438; Eh

Showing results 1 to 13 of 13