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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Aug-2021 | Na(H2O)6 | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -619.880125039; Eh | |||
 | 30-Aug-2021 | fe4co4_Li_2H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -15043.9196929; Eh | |||
 | 30-Aug-2021 | H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RPBEPBE | GEN | -76.2837497981; Eh | |||
 | 30-Aug-2021 | fe4co4_K_H2O | Jover Modrego, Jesús | Gaussian; 09; ES64L-G09RevD.01 | Single point Structure | RPBEPBE | GEN | -15559.4640586; Eh | |||
 | 4-Sep-2023 | pbepbeSP_Q4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311+G(D,P) SDD GENECP | -1138.9914927; Eh | |||
 | 4-Sep-2023 | pbepbeSP_TSQ4-7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311+G(D,P) SDD GENECP | -1138.9718731; Eh | |||
 | 4-Sep-2023 | pbepbeSP_TSI4-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311+G(D,P) SDD GENECP | -1060.4474711; Eh | |||
 | 4-Sep-2023 | pbepbeSP_TSQ1-7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311+G(D,P) SDD GENECP | -1138.9762008; Eh | |||
 | 4-Sep-2023 | pbepbeSP_TSH1-4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311+G(D,P) SDD GENECP | -1138.975779; Eh | |||
 | 4-Sep-2023 | pbepbeSP_TSH1-2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RPBEPBE | 6-311+G(D,P) SDD GENECP | -1138.9589827; Eh |
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