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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
3-Feb-2017	TS3_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1968.82808174; Eh
3-Feb-2017	TS1_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	ONIOM; M062X; UFF	-	-983.264095149; Eh
3-Feb-2017	D_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Minimum	ONIOM; M062X; UFF	-	-983.351838610; Eh
3-Feb-2017	Water_solv	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-76.4253004768; Eh
3-Feb-2017	C_gas	Fernández, Víctor	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1352.92390868; Eh
3-Feb-2017	TS1_solvent	Fernández, Víctor	Gaussian; 09; EM64L-G09RevA.02	Single point Structure	RM062X	-	-1968.79114978; Eh
23-Apr-2026	00-TpBr3CuNCMe	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	B3LYP	SDD 6-31G(D,P) GEN	-24169.8474843; Eh
23-Apr-2026	11-TpMsCuMAC-NCMe	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	B3LYP	SDD 6-31G(D,P) GEN	-2331.70529391; Eh
23-Apr-2026	03-TrMt-TS_1-2	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	B3LYP	SDD 6-31G(D,P) GEN	-26368.7963760; Eh
23-Apr-2026	06-TrMt-TS_3-4	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevC.02	Single point Structure	B3LYP	SDD 6-31G(D,P) GEN	-26368.8064909; Eh

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