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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/TS TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | CC-PVTZ | -849.998025454; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -213.8956704; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -559.6117414; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -483.1424774; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -76.4598287; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/b3lyp/solution Benzaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -345.719632320; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/b3lyp/solution NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -213.904198497; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum TS2NW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -849.9664305; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum TS2N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -773.4725162; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/b3lyp/vacuum TS2WW | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | CC-PVTZ | -712.5390967; Eh |
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