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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Jun-2024	/Intermediates/Pd/110 C8H7N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-464.47335891; eV
	15-Feb-2023	2a	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1826.83284257; Eh
	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	2a_A	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-886.079766028; Eh
	15-Feb-2023	2a_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-2111.8991233; Eh
	15-Feb-2023	HPF₆_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-941.4433467; Eh
	15-Feb-2023	PF₅_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-840.9537702; 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	-	-
	15-Feb-2023	TS3_Prod	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2949.17460618; Eh
	15-Feb-2023	C_N2	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-3893.84822290; Eh

Results 38901-38910 of 104592 (Search time: 0.024 seconds).