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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Feb-2023	/M_P_din4_x2_c4_e/Zn_P_din4_x2_c4_e rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-616.43491594; eV
	8-Jan-2024	cu2-otf2	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GENECP	-3564.1124558; Eh
	8-Jan-2024	cu2-opiv2	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GENECP	-2333.8389798; Eh
	8-Jan-2024	pivalic-acid	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-347.1864537; Eh
	8-Jan-2024	product	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-935.0167934; Eh
	8-Jan-2024	morpholine	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-287.9233481; Eh
	8-Jan-2024	pivalate	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-346.6987774; Eh
	8-Jan-2024	triflate	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-961.8870321; Eh
	17-Feb-2023	/M_P_din4_x2_c4_e/Ni_P_din4_x2_c4_e rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-621.57496197; eV
	17-Feb-2023	/M_P_din4_x2_c4_e/Pt_P_din4_x2_c4_e rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-622.44645713; eV

Results 25621-25630 of 100136 (Search time: 0.015 seconds).