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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Single point TS	-	VSTO-6G ZDO	-0.180405083024; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.146559693852; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RM062X	6-311+G(D,P)	-2574.34314498; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RM062X	6-311+G(D,P)	-2574.30981246; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.135334432510; Eh
10-Jan-2020	br_anion	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RPM6	VSTO-6G ZDO	-0.176011816508; Eh
10-Jan-2020	co2	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.134770358358; Eh
10-Jan-2020	co2	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.136085957426; Eh
10-Jan-2020	co2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-188.576513366; Eh
10-Jan-2020	co2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-188.575173688; Eh
10-Jan-2020	co2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.136748157787; Eh
10-Jan-2020	HC_Br_M062X_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-3170.23044636; Eh
10-Jan-2020	HC_Br_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.280420448706; Eh
10-Jan-2020	HC_Br_PM7_pca	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.272320108387; Eh
10-Jan-2020	HC_OCO2_n1_M062X_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-3170.23646215; Eh
10-Jan-2020	HC_OCO2_n1_M062X_tol	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311+G(D,P)	-3170.21675640; Eh
10-Jan-2020	HC_OCO2_n1_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.286369386816; Eh
10-Jan-2020	HC_OCO2_n1_PM6_tol	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.266721812987; Eh
10-Jan-2020	HC_OCO2_n1_PM7_pca	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.273837473051; Eh
10-Jan-2020	HC_OCO2_n1_PM7_tol	Garay Ruiz, Diego	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-0.256255435922; Eh

Showing results 1 to 20 of 87 next >