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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Jan-2024	Br-radical	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ GEN	-2574.1912985; Eh
	8-Jan-2024	Br2-water	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-5148.4547227; Eh
	8-Jan-2024	bromide	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-2574.3981992; Eh
	8-Jan-2024	Br2	Díaz-Ruiz, Marina	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ GEN	-5148.4584735; Eh
	16-Jul-2024	/M_Fe_N_din6_s_c2_02/Au_Fe_N_din6_s_c2_02 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.20679916; eV
	25-Jun-2024	/Intermediates/Cu/111 C2H4O2_4	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ru/0001 C2H	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	25-Dec-2023	28-TS12_4Ph_proSulf-TS-F-clean-F-fw	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.90465367; Eh
	25-Dec-2023	26-TS12_4Ph_proSulf-TS-F-clean-F-bk	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.86148872; Eh
	25-Dec-2023	27-TS12_4Ph_proSulf-TS-F-clean-F	Sciortino, Giuseppe	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.85306390; Eh

Results 44491-44500 of 103542 (Search time: 0.026 seconds).