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Browsing by Subject CO2 fixation

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Showing results 1 to 16 of 16

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jul-2019	/pm7/propylene_carbonate hemicarbonate	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.388629199435; Eh
	24-Jul-2019	/pm7/propylene_carbonate propylene_carbonate	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.216763889026; Eh
	24-Jul-2019	/pm7/propylene_carbonate propylene_oxide	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-
	24-Jul-2019	/pm7/propylene_carbonate tma	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	0.126753098953; Eh
	24-Jul-2019	/pm7/propylene_carbonate tmabr	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-
	24-Jul-2019	/pm7/propylene_carbonate ts1	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	-	VSTO-6G ZDO	-0.326085461755; Eh
	24-Jul-2019	/pm7/propylene_carbonate ts2	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	-	VSTO-6G ZDO	-0.360386793601; Eh
	24-Jul-2019	/pm7/toluene br_anion	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.146559693852; Eh
	24-Jul-2019	/pm7/toluene co2	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.134770358358; Eh
	24-Jul-2019	/pm7/toluene hemicarbonate	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.354651849690; Eh
	24-Jul-2019	/pm7/toluene propylene_carbonate	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.212551588113; Eh
	24-Jul-2019	/pm7/toluene propylene_oxide	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-
	24-Jul-2019	/pm7/toluene tma	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	0.159430389107; Eh
	24-Jul-2019	/pm7/toluene tmabr	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-
	24-Jul-2019	/pm7/toluene ts1	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	-	VSTO-6G ZDO	-0.298661818926; Eh
	24-Jul-2019	/pm7/toluene ts2	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	-	VSTO-6G ZDO	-0.333409097173; Eh

Showing results 1 to 16 of 16