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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Mar-2023	A-TSInt9a-10a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GEN*	-3805.34461251; Eh
	27-Mar-2023	A-Int9c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GEN*	-3805.35456811; Eh
	27-Mar-2023	A-Int9a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GEN*	-3805.35520969; Eh
	27-Mar-2023	A-Int1c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.44487863; Eh
	27-Mar-2023	A-Int2a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.44744341; Eh
	31-Jul-2023	/M_P_SACs/M_sq_C5P2_s1/Ru_sq_C5P2_s1 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-642.83171982; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S4/Cu_sq_C5S4 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.29555292; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S4/Ni_sq_C5S4 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-625.66551379; eV
	26-Aug-2024	geom1_nox_w6_opt	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RBP86	6-31G(D)	-782.107020117; Eh
	26-Aug-2024	geom126_nox_w5_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-705.6424357; Eh

Results 49751-49760 of 104124 (Search time: 0.032 seconds).