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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jun-2023	Pd-4xN6-Ni-4xN6-4.26_02	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1963.32809642; eV
	30-Jun-2023	Pd-4xN6-Ni-4xN6-4.26_01	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1961.20153312; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_28_33_34_35-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.39333302; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_28_32_35_36-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.57507997; eV
	6-Apr-2022	/deprotonated/opt/Single_Points B_Z_deprotonated_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2754.8907518; Eh
	6-Apr-2022	/redox_potentials/Single_Points HEH_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBEPBE	6-311++G(D,P) GEN	-861.7617961; Eh
	6-Apr-2022	/pKas HEH+dot	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UPBEPBE	6-31+G(D,P) GEN	-861.373201218; Eh
	25-Jun-2024	/Intermediates/Zn/0001 C2H2O2	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Au/111 2422-2322	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Au/111 2321-2221	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-

Results 69421-69430 of 104471 (Search time: 0.042 seconds).