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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-TSInt9c-10c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GEN*	-3805.34457877; 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-Int10a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GEN*	-3805.36450328; Eh
	27-Mar-2023	A-Int2c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.45832761; Eh
	27-Mar-2023	A-Int2a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.44744341; Eh
	27-Mar-2023	B-Int1b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.44904003; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C5S4/Ru_sq_C5S4 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.93913679; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S3/Cu_sq_C5S3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-628.88126177; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S4/Ir_sq_C5S4 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.91979063; eV
	4-Apr-2023	/CoFeIINO HS_Co(I)-vac	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3614.02993344; Eh

Results 29631-29640 of 101953 (Search time: 0.022 seconds).