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Showing results 21 to 40 of 53 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jul-2019	/pm6/propylene_carbonate hemicarbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.402189358054; Eh
24-Jul-2019	/pm6/propylene_carbonate propylene_carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.224678622671; Eh
24-Jul-2019	/pm6/propylene_carbonate propylene_oxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-
24-Jul-2019	/pm6/propylene_carbonate tma	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	0.120547272725; Eh
24-Jul-2019	/pm6/propylene_carbonate tmabr	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-
24-Jul-2019	/pm6/propylene_carbonate ts1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.348540700327; Eh
24-Jul-2019	/pm6/propylene_carbonate ts2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.379602736796; Eh
24-Jul-2019	/pm6/toluene br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.135334432510; Eh
24-Jul-2019	/pm6/toluene hemicarbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.366830278408; Eh
24-Jul-2019	/pm6/toluene propylene_carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.219430689505; Eh
24-Jul-2019	/pm6/toluene propylene_oxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-
24-Jul-2019	/pm6/toluene tma	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	0.153558141287; Eh
24-Jul-2019	/pm6/toluene tmabr	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-
24-Jul-2019	/pm6/toluene ts1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.320977727745; Eh
24-Jul-2019	/pm6/toluene ts2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.351872450473; Eh
24-Jul-2019	/pm7/propylene_carbonate br_anion	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Single point TS	-	VSTO-6G ZDO	-0.180405083024; Eh
24-Jul-2019	/pm7/propylene_carbonate co2	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.136085957426; Eh
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	-

Showing results 21 to 40 of 53 < previous next >