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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
10-Jan-2020	TS2_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.260005604623; Eh
10-Jan-2020	TS1_PM6_pca	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.229210433046; Eh
27-Jun-2023	E-B1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2015.92439017; Eh
15-May-2020	HMo7O24	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
15-May-2020	Mo7O24	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
10-Jan-2020	ts1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.320977727745; Eh
10-Jan-2020	ts2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPM6	VSTO-6G ZDO	-0.351872450473; Eh
10-Jan-2020	tma	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	0.153558141287; Eh
10-Jan-2020	tmabr	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-
16-Jan-2026	/FG_dataset/group2b/cd/0001 cd-4a11-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-116.24936524; eV

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