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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Mar-2023	MECP_S=3_2	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D,P) SDD GEN	-2170.44288457; Eh
	7-Mar-2023	MECP_S=1_2	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D,P) SDD GEN	-2170.44288079; Eh
	7-Mar-2023	TS_IX-X	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D,P) SDD GEN	-2170.48252193; Eh
	31-Jul-2023	/M_N_SACs/M_sq_C4N1_C5N1_s/Co_sq_C4N1_C5N1_s rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.76927845; eV
	31-Jul-2023	/M_N_SACs/M_sq_C4N2_C5N0/Pd_sq_C4N2_C5N0 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.04467191; eV
	7-Mar-2023	Intermediate_Vi-N	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-2170.42592975; Eh
	7-Mar-2023	TS_IVi-Vi-N	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	UB3LYP	6-31G(D,P) SDD GEN	-2170.40830046; Eh
	7-Mar-2023	Int-VIII_Me	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1978.70791556; Eh
	7-Mar-2023	Int-VIi-N	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-2170.42431134; Eh
	7-Mar-2023	MECP_S=3_2_Me	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D,P) SDD GEN	-1978.68950440; Eh

Results 49511-49520 of 104124 (Search time: 0.03 seconds).