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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/Minima Imine | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -483.158752526; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts W_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -152.942640477; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts A_N_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -636.108992967; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts N_N_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -504.298154258; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts N_W_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -366.866983514; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts A_W_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -498.672725819; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts N_N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -427.816638070; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts A_N | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -559.632335083; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts A_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -422.195334037; Eh | ||||
24-Feb-2020 | /PaperStructures/Adducts N_W | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVTZ | -290.385672764; Eh |
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