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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 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/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/solution Water | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -76.4666514750; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/b3lyp/solution Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -559.630034705; Eh | ||||
24-Feb-2020 | /PaperStructures/Solvation/b3lyp/solution Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -483.158752526; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631d Benzanaldehyde | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) | -345.610674854; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631d Hemiaminal | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) | -559.442216123; Eh | ||||
24-Feb-2020 | /SupportingStructures/Benchmark/b3lyp_631d NButylamine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G(D) | -213.827373475; Eh |
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