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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_din6_as_c2_14/Ni_P_din6_as_c2_14 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.63193638; eV
	17-Feb-2023	/M_P_din6_as_c2_14/Ru_P_din6_as_c2_14 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-613.81358643; eV
	17-Feb-2023	/M_P_din6_as_c2_14/Pd_P_din6_as_c2_14 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.12684751; eV
	17-Feb-2023	/M_P_din6_as_c2_13/Pd_P_din6_as_c2_13 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.18320215; eV
	17-Feb-2023	/M_P_din6_as_c2_13/Zn_P_din6_as_c2_13 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-605.52219918; eV
	17-Feb-2023	/M_P_din6_as_c2_14/Zn_P_din6_as_c2_14 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-606.43060493; eV
	6-Dec-2023	/opt Acetic_acid	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) GENECP	-229.084611091; Eh
	8-Jan-2024	TS4-5-meta	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2922.2157257; Eh
	8-Jan-2024	TS4-5-para	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2922.2098489; Eh
	8-Jan-2024	int5-meta	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2922.2320539; Eh

Results 26701-26710 of 100263 (Search time: 0.016 seconds).