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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	31-Jul-2023	/M_S_SACs/M_sq_C5S3/Cd_sq_C5S3 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.00345975; eV
	29-Jan-2024	Nb_Int0_LB	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	29-Jan-2024	Nb_Int5	Garay Ruiz, Diego	ADF; 2016	Geometry optimization	PBE	TZ2P	-
	29-Jan-2024	Hf_TS1	Garay Ruiz, Diego	ADF;	Transition state	PBE	TZ2P	-
	30-Mar-2023	Pd_NHC_OAc	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.56310468; Eh
	30-Mar-2023	Isomer_I	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41735415; Eh
	31-Jul-2023	/M_P_SACs/M_sq_C5P1/Rh_sq_C5P1 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-644.31318305; eV
	30-Mar-2023	AcOH	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-229.084611091; Eh

Results 29211-29220 of 101953 (Search time: 0.021 seconds).