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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	27-Mar-2023	B-Int2d	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.46322434; Eh
	27-Mar-2023	A-Int4a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2588.13403826; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C5S4/Pd_sq_C5S4 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-624.90552580; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S4/Rh_sq_C5S4 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.19135225; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S4/Zn_sq_C5S4 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.24854168; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S3/Ag_sq_C5S3 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.60519793; eV
	4-Apr-2023	/CoFeIINO HS_Co(II)-O	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3689.14370934; Eh
	4-Apr-2023	/CoFeIINO LS_Co(II)-O	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UTPSSh	DEF2TZVP DEF2SVP GEN	-3689.12875033; Eh
	29-Jan-2024	Nb_TS2	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-
	29-Jan-2024	Ta_TS1	Garay Ruiz, Diego	ADF; 2016	Transition state	PBE	TZ2P	-

Results 48521-48530 of 104079 (Search time: 0.029 seconds).