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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
28-Jul-2021	Ta3O10_1H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-4.72458468; Eh
28-Jul-2021	Ta4O12_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-5.63759485; Eh
28-Jul-2021	Ta3O10_0H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-4.69913794; Eh
1-Oct-2021	tfmvsCOO_am	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP DEF2SVP GEN	-1023.54063123; Eh
1-Jun-2022	PtCl_2xN6_2xC	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1320.81559458; eV
22-Feb-2021	hdin_nch3oh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-658.84194628; eV
22-Feb-2021	hdin_frq_nch3oh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-658.84317065; eV
22-Feb-2021	hdin_nch2	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-645.32402505; eV
22-Feb-2021	hrol_ncoh	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-648.54426339; eV
22-Feb-2021	hdin_frq_nch2	Chuong Nguyën, Huu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-645.32689815; eV

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