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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Mar-2023	TS-Isomer_III_AcOH	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.51746196; Eh
	30-Mar-2023	TS-Isomer_II_AcOH	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.51293984; Eh
	30-Mar-2023	TS-Isomer_I_AcOH	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.52444369; Eh
	30-Mar-2023	Isomer_III_AcOH	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.56986522; Eh
	30-Mar-2023	Isomer_II_AcOH	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.55870257; Eh
	30-Mar-2023	Isomer_I_AcOH	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1352.55077562; Eh
	26-Aug-2024	geom1_nox_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-858.5315309; Eh
	26-Aug-2024	geom72_ae_A	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RBP86	6-31G	-6741.4024564; Eh
	25-Jun-2024	/Intermediates/Au/110 C4H9NO_7	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-306.04685536; eV
	25-Jun-2024	/Intermediates/Rh/111 C2H2O_3	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 49131-49140 of 104124 (Search time: 0.031 seconds).