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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Jul-2021	Ta16O49_8H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-23.44503041; Eh
28-Jul-2021	Ta16O49_7H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-23.43534686; Eh
28-Jul-2021	Ta5O16_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.59990156; Eh
28-Jul-2021	Ta5O16_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-7.52447456; Eh
28-Jul-2021	Ta4O13_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-6.13509241; Eh
27-Jun-2023	Z-D2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1364.58401739; Eh
30-Sep-2021	/DCM/TS_DCM ch3ash2-ooh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2428.04481177; Eh
30-Sep-2021	/DCM/TS_DCM ch3ash2-och3-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2392.19235740; Eh
30-Sep-2021	/DCM/TS_DCM ch3ash2-i-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G GENECP*	-2288.48505206; Eh
30-Sep-2021	/DCM/TS_DCM ch3ash2-sh-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2675.88339497; Eh

Results 59721-59730 of 104128 (Search time: 0.035 seconds).