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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Oct-2023	/Opt II_c24	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41848020; Eh
	30-Oct-2023	/Opt II_c20	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41895265; Eh
	30-Oct-2023	/Opt II_c23	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41910458; Eh
	30-Oct-2023	/Opt II_c19	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41859613; Eh
	30-Oct-2023	/Opt II_c18	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41909795; Eh
	30-Oct-2023	/Opt II_c22	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-1123.41971615; Eh
	3-Feb-2023	/Strained_Cu sCu100_+5_0_HCO3	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-411.48938843; eV
	25-Jun-2024	/Intermediates/Ni/111 C2H4O2_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	30-Oct-2023	/Single_Point I_c15_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5859631; Eh
	30-Oct-2023	/Single_Point I_c19_SP	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GENECP	-1124.5839811; Eh

Results 42151-42160 of 103542 (Search time: 0.024 seconds).