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Showing results 23381 to 23400 of 63196 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Mar-2024	L2A5exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2180.85314676; Eh
26-Mar-2024	L2C1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2180.96385853; Eh
26-Mar-2024	L2TSA2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-1872.30160107; Eh
26-Mar-2024	L2TSA3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G SDD GENECP*	-1872.32295519; Eh
26-Mar-2024	L2TSA4	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2180.77276838; Eh
26-Mar-2024	L2TSA4iso	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2180.77437688; Eh
26-Mar-2024	L2TSA5exo	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2180.77154293; Eh
26-Mar-2024	L2TSB1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2180.73861675; Eh
26-Mar-2024	L2TSC1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2180.73885108; Eh
17-Jan-2019	/L3 1a	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1294.38481270; Eh
17-Jan-2019	/L3 1b	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G*	-1294.21142329; Eh
17-Jan-2019	/L3 1c	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1369.97761975; Eh
17-Jan-2019	/L3 1c-OHadduct	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1445.92680308; Eh
17-Jan-2019	/L3 1d	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1445.93474431; Eh
17-Jan-2019	/L3 1e	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1445.96030917; Eh
17-Jan-2019	/L3 TS1d-e	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	6-31+G*	-1445.92194095; Eh
24-Jan-2023	L3_ligand	Buils, Jordi	AMS; 2021.101; r94406	Frequencies	BP86	-	-176.753009; eV
26-Mar-2024	L3A1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2173.64343984; Eh
26-Mar-2024	L3A2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2482.06218214; Eh
26-Mar-2024	L3A3	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-2482.11762351; Eh

Showing results 23381 to 23400 of 63196 < previous next >