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Browsing by Author Hugo, Salazar

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
8-Sep-2026	/NBO TS1-NPA	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	wb97xd; thf	6-311G(D,P)	-1319.9693389; Eh
8-Sep-2026	/NBO TS3-NPA	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	wb97xd; thf	6-311G(D,P)	-1319.9547755; Eh
8-Sep-2026	/one TBD INT1	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1319.99648857; Eh
8-Sep-2026	/one TBD INT2	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1319.99196191; Eh
8-Sep-2026	/one TBD INT3	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1320.00087233; Eh
8-Sep-2026	/one TBD INT4	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1319.99793620; Eh
8-Sep-2026	/one TBD INT5	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1319.98683960; Eh
8-Sep-2026	/one TBD INT6	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1319.97360791; Eh
8-Sep-2026	/one TBD INT7	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1319.97728234; Eh
8-Sep-2026	/one TBD INT8	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1320.00449496; Eh
8-Sep-2026	/one TBD RC	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1319.99092615; Eh
8-Sep-2026	/one TBD TS1	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	wb97xd	6-311G(D,P)	-1319.97870367; Eh
8-Sep-2026	/one TBD TS2	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	wb97xd	6-311G(D,P)	-1319.98718370; Eh
8-Sep-2026	/one TBD TS3	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	wb97xd	6-311G(D,P)	-1319.96423223; Eh
8-Sep-2026	/one TBD TS4	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	wb97xd	6-311G(D,P)	-1319.97709739; Eh
8-Sep-2026	/substrate-assisted pathway INT4b	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1320.01682758; Eh
8-Sep-2026	/substrate-assisted pathway INT5-b	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1320.01800646; Eh
8-Sep-2026	/substrate-assisted pathway INT6_b	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1319.98849897; Eh
8-Sep-2026	/substrate-assisted pathway INT7-b	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1319.98691716; Eh
8-Sep-2026	/substrate-assisted pathway INT8-b	Wang, Yingying; Bo, Carles; Hugo, Salazar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	wb97xd	6-311G(D,P)	-1320.01221555; Eh

Showing results 1 to 20 of 28 next >