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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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
	18-Jun-2024	/Transition_states/Ag/111 2222-1211+1011	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 2325-2223	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Pd/111 2112-2011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	6-Apr-2022	/pKa/Single_Points THF_SP	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-31+G(D,P)	-232.815549450; Eh
	11-Feb-2022	/Pathway_c5c4_no_cat Int3B	Villar-Yanez, Alba	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-3226.25144064; Eh
	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

Results 69531-69540 of 104471 (Search time: 0.041 seconds).