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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Sep-2023 | b97dSP_TSH1-2 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.7889702; Eh | |||
 | 4-Sep-2023 | b97dSP_TSH1-4 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.8049462; Eh | |||
 | 4-Sep-2023 | b97dSP_TSI1-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1061.1977535; Eh | |||
 | 4-Sep-2023 | b97dSP_TSI4-5 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1061.2191982; Eh | |||
 | 4-Sep-2023 | b97dSP_TSQ1-7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.8081812; Eh | |||
 | 4-Sep-2023 | b97dSP_TSQ4-7 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311+G(D,P) SDD GENECP | -1139.8001989; Eh | |||
 | 11-May-2021 | B_ | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D) GENECP | -1283.15473776; Eh | |||
 | 15-Feb-2023 | B_(SP) | Sharma, Akhilesh Kumar | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RB3LYP | CC-PVTZ GENECP | -4178.9151399; Eh | |||
 | 3-Nov-2017 | _B_-OH | Fako, Edvin | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -66.28529421; eV | |||
 | 3-Nov-2017 | _B_-OH_2_H2O | Fako, Edvin | vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only | Geometry optimization | - | - | -95.69419934; eV | |||
 | 15-Oct-2018 | b_2 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1400.49999121; Eh | |||
 | 15-Oct-2018 | b_2-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1400.24064451; Eh | |||
 | 15-Oct-2018 | b_2-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -1400.03266679; Eh | |||
 | 15-Oct-2018 | b_2_freq | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+g(d) | -1400.49999121; Eh | |||
 | 15-Oct-2018 | b_4 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1400.47503621; Eh | |||
 | 15-Oct-2018 | b_4-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1400.21823216; Eh | |||
 | 15-Oct-2018 | b_4-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -1400.02598110; Eh | |||
 | 15-Oct-2018 | b_6 | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+g(d) | -1400.50015622; Eh | |||
 | 15-Oct-2018 | b_6-m06l | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UM06L | 6-31+g(d) | -1400.24540504; Eh | |||
 | 15-Oct-2018 | b_6-OPBE | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UOPBE | 6-31+g(d) | -1400.04030738; Eh |