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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-2CuC2O4-2-E-p01	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-613.80028451; eV
	7-Mar-2023	Int-VII_Me	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1978.69901659; Eh
	7-Mar-2023	Int-VIIi_Ph	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-2170.46879947; Eh
	7-Mar-2023	Int-V_Me	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	6-31G(D,P) SDD GEN	-1978.69438425; Eh
	7-Mar-2023	TS_VI-VII_Me	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D,P) SDD GEN	-1978.68194870; Eh
	7-Mar-2023	Int-VI_Me	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D,P) SDD GEN	-1978.69220431; Eh
	7-Mar-2023	IntVIi_Ph	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D,P) SDD GEN	-2170.46003328; Eh
	31-Jul-2023	/M_N_SACs/M_sq_C4N1_C5N1_d/Pd_sq_C4N1_C5N1_d rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-625.91035078; eV

Results 29081-29090 of 101953 (Search time: 0.021 seconds).