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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
11-Feb-2022	HNSi_s_v1	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-1476.00649053; Eh
11-Feb-2022	HNSi_s_v1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP GEN	-1476.4103607; Eh
11-Feb-2022	HNSi_s_v2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-1476.00324422; Eh
11-Feb-2022	HNSi_s_v2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP GEN	-1476.4070494; Eh
11-Feb-2022	Me2PhSi	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D,P) GEN	-600.978411362; Eh
11-Feb-2022	Me2PhSi_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP GEN	-601.1163583; Eh
11-Feb-2022	Me2PhSiH	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-601.630460841; Eh
11-Feb-2022	Me2PhSiH_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP GEN	-601.769459; Eh
12-Feb-2022	MECP_s_freq	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2487.68161421; Eh
12-Feb-2022	MECP_s_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8898229; Eh
12-Feb-2022	MECP_t_freq	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2487.68161453; Eh
12-Feb-2022	MECP_t_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.894458; Eh
11-Feb-2022	step_000_s_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8432989; Eh
11-Feb-2022	step_000_t	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2487.66577180; Eh
11-Feb-2022	step_000_t_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8816319; Eh
11-Feb-2022	step_001_s_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8424913; Eh
11-Feb-2022	step_001_t	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2487.66569935; Eh
11-Feb-2022	step_001_t_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.881418; Eh
11-Feb-2022	step_002_s_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-26981.8414766; Eh
11-Feb-2022	step_002_t	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2487.66553947; Eh

Showing results 1 to 20 of 120 next >