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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	15-Feb-2023	B_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-4178.9151399; Eh
	18-Jun-2024	/Transition_states/Os/0001 2214-2111	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	15-Feb-2023	1a_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-577.1079952; Eh
	15-Feb-2023	3a_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GEN	-882.5161591; Eh
	14-Jun-2024	/Au25_clusters/Cation Au25_SH_CO2_Cs-5H2O	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Cu/110 C3H6O2_2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-314.81980758; eV
	25-Jun-2024	/Intermediates/Ru/10m10 O_5	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	15-Feb-2023	HF_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-100.4882231; Eh
	16-Feb-2023	/M_S_din6_s_c5/Rh_S_din6_s_c5 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-600.01699547; eV
	15-Feb-2023	2a_A	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-886.079766028; Eh

Results 28371-28380 of 104510 (Search time: 0.017 seconds).