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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Feb-2020 | /PaperStructures/Adducts Int_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -636.113822802; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts I_W_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -636.118279666; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts I_N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -697.073287438; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts I_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -559.639118313; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts I_N_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -773.554713027; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts I_W_W_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -712.599349142; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts I_N_W_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -850.037095890; Eh | ||||
24-Feb-2020 | /PaperStructures/TS TS2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -559.563968031; Eh | ||||
24-Feb-2020 | /PaperStructures/TS TS1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -559.581410801; Eh | ||||
24-Feb-2020 | /PaperStructures/TS TS1W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -636.091079011; Eh |
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