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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/100 C2H5N	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-282.58610719; eV
	25-Jun-2024	/Intermediates/Os/10m10 H3N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cu/111 2222-2211+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	18-Jun-2024	/Transition_states/Cu/111 2112-2101+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Improved Dimer Method	DFT	-	-
	4-Jul-2024	SP_A2T	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B3LYP; UFF	6-311+G(D,P) LANL2DZ DUMMY MIXED	0.4570625; Eh
	4-Jul-2024	B1Sfrz-T	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D) LANL2DZ GENECP	-3372.07752546; Eh
	25-Jun-2024	/Intermediates/Ir/100 C4H8O2_3	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-476.27151243; eV
	25-Jun-2024	/Intermediates/Os/0001 C2H4_1	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Cu/111 2212-2112	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 31 2013 08:47:18) complex	Improved Dimer Method	DFT	-	-
	3-Apr-2024	SP_F1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1213.8879907; Eh

Results 54731-54740 of 104126 (Search time: 0.032 seconds).