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Browsing by Author Garay Ruiz, Diego

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Showing results 41 to 60 of 172 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
24-Jul-2019	/m062x/propylene_carbonate br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RM062X	6-311+G(D,P)	-2574.34314498; Eh
24-Jul-2019	/m062x/propylene_carbonate co2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-188.576513366; Eh
24-Jul-2019	/m062x/propylene_carbonate hemicarbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-2956.02339262; Eh
24-Jul-2019	/m062x/propylene_carbonate propylene_carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-381.698674101; Eh
24-Jul-2019	/m062x/propylene_carbonate propylene_oxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-193.083415209; Eh
24-Jul-2019	/m062x/propylene_carbonate tma	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-214.203513564; Eh
24-Jul-2019	/m062x/propylene_carbonate tmabr	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-2788.55412635; Eh
24-Jul-2019	/m062x/propylene_carbonate ts1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311+G(D,P)	-2955.97413196; Eh
24-Jul-2019	/m062x/propylene_carbonate ts2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311+G(D,P)	-2955.99937839; Eh
24-Jul-2019	/m062x/toluene br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RM062X	6-311+G(D,P)	-2574.30981246; Eh
24-Jul-2019	/m062x/toluene co2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-188.575173688; Eh
24-Jul-2019	/m062x/toluene hemicarbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-2955.98984752; Eh
24-Jul-2019	/m062x/toluene propylene_carbonate	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-381.691733107; Eh
24-Jul-2019	/m062x/toluene propylene_oxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-193.082230350; Eh
24-Jul-2019	/m062x/toluene tma	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-214.165832179; Eh
24-Jul-2019	/m062x/toluene tmabr	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-2788.53420849; Eh
24-Jul-2019	/m062x/toluene ts1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311+G(D,P)	-2955.94593729; Eh
24-Jul-2019	/m062x/toluene ts2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RM062X	6-311+G(D,P)	-2955.97091846; Eh
29-Oct-2019	orig_epoxide	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G(D,P)	-462.300782036; Eh
10-Jan-2020	PCa_PM6_tol	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.272409241574; Eh

Showing results 41 to 60 of 172 < previous next >