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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Feb-2022	/Pathway_c5c4_no_cat Int4B	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.26142345; Eh
	11-Feb-2022	/Pathway_c5c4_no_cat TS4B	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-3226.24612549; Eh
	11-Feb-2022	/Pathway_c5c4_no_cat C1	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-651.985868487; Eh
	11-Feb-2022	/Pathway_c4c5_cat B1	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-651.943278985; Eh
	6-Apr-2022	/pKa/Single_Points THF-H+_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	6-311++G(D,P) GEN	-232.8699151; Eh
	6-Apr-2022	/pKa HEH+dot	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UwB97XD	6-31+G(D,P) GEN	-862.106696826; Eh
	11-Feb-2022	/Pathway_c4c5_cat Int2_k2_OH	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.28549776; Eh
	11-Feb-2022	/Pathway_c4c5_cat Int2_k2	Garay Ruiz, Diego	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-4796.29664253; Eh
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_28_31_32_33-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.69941639; eV
	4-Aug-2022	/Sampling Pt-2O-surfvac-4ce3-pos_28_31_33_34-gamma	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-850.55970101; eV

Results 23491-23500 of 101944 (Search time: 0.012 seconds).