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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Feb-2023	/M_S_din6_as_c2_15/Ir_S_din6_as_c2_15 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-607.86897151; eV
	29-Sep-2025	/References/HSE-13_D3 cl2	Morales-Vidal, Jordi	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-4.29585679; eV
	25-Jun-2024	/Intermediates/Ni/110 C3H7NO_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-438.45243896; eV
	15-Feb-2023	TS1_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-4178.8977178; Eh
	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	D	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-4361.25713665; Eh
	15-Nov-2023	SP_P4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1100.7675516; Eh
	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

Results 43291-43300 of 103542 (Search time: 0.026 seconds).