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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-May-2023	TSint3b-4b	Martí Zaragoza, Àlex	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-7549.57916609; Eh
30-Sep-2021	/Water/TS_water ch3ooh-oh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-266.849277840; Eh
10-May-2016	/full_capsule_optimisations C70_AASB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-82.27414604; Eh
10-May-2016	/full_capsule_optimisations C90_ABSA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-88.90410014; Eh
2-Aug-2018	MDsnap_trimer2_3360	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2221.09497865; eV
10-May-2016	/single_point_half_capsules C60_AAAA_half2	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
10-May-2016	/single_point_half_capsules C70_ABSA_half1	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
24-Jul-2020	MoO4	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
29-Sep-2017	6major_tbu_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	ONIOM; wB97XD; UFF	lanl2dz; 6-31+g(d)	-3868.88823647; Eh
29-Sep-2017	TSmajor_e_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UwB97XD	lanl2dz; 6-31+g(d)	-3541.77029945; Eh

Results 5881-5890 of 103083 (Search time: 0.006 seconds).