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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Feb-2024	ch3ph2-co-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-495.841284418; Eh
26-Feb-2024	ch3ph2-h-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-383.087375544; Eh
26-Feb-2024	ch3ph2-ch3-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-422.395518890; Eh
2-Aug-2022	B-rot	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3141.5472129; Eh
2-Aug-2022	TS-BC-rot	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3141.5347372; Eh
2-Aug-2022	substrate_H_dcm	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-1456.8271382; Eh
2-Aug-2022	macrolactone_H_dcm	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-1378.2008445; Eh
2-Aug-2022	cyclooctene_dcm	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-994.1153182; Eh
2-Aug-2022	lactone6_H_dcm	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-384.0617451; Eh
2-Aug-2022	ethylene_dcm	Díaz-Ruiz, Marina	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-78.6261029; Eh

Results 10971-10980 of 12842 (Search time: 0.009 seconds).