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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Dec-2022 | /mechanism_and_profile/other Base | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -371.063738232; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/other CO2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -188.578946073; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/other NuBaseH | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -1151.94452496; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/other B-1-lowest | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -1241.88593037; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/other Nu | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -780.350233525; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/other A | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -649.607874270; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/other B-2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GENECP | -1241.88521473; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I3 I3-1-lowest | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1918.73698598; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I3 I3-2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1918.73688109; Eh | ||||
26-Dec-2022 | /mechanism_and_profile/I4 I4-1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) LANL2DZ GENECP | -1918.70623420; Eh |
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