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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 18-May-2023 | Ad | Puiggalí I Jou, Jordi | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3634.68442698; Eh | |||
 | 18-Jul-2021 | Addend-2a_ | Moreno Vicente, Antonio | ADF; 2018 | Geometry optimization | PBE | TZP | -5.42179539; Eh | |||
 | 17-Oct-2017 | adduct-1_tba-mediated | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -12188.3522632; Eh | |||
 | 17-Oct-2017 | adduct-2_tba-mediated | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -12188.3963789; Eh | |||
 | 17-Oct-2017 | adduct-3_tba-mediated | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -12188.3965050; Eh | |||
 | 17-Oct-2017 | adduct-4_direct | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -11502.2976137; Eh | |||
 | 17-Oct-2017 | adduct-5_direct | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -11502.2896522; Eh | |||
 | 17-Oct-2017 | adduct-6_direct | Sole, Albert | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -11502.2845896; Eh | |||
 | 28-Dec-2020 | adduct_Zr-OH-HP-H2O | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -2045.34378599; Eh | |||
 | 28-Dec-2020 | adduct_Zr-OOH-H2O | Solé-Daura, Albert | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1968.90521632; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_neutral | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.41488913; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_ox1 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.23374829; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_ox2 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.02486217; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_red1 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.56469589; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/electrochemistry Siii_red2 | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.67730035; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Si_freqs | Roser, Morales | ADF; 2017 | Single point Minimum | DFT | TZP | - | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Si_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40950289; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Sii_freqs | Roser, Morales | ADF; 2017 | Single point TS | DFT | TZP | - | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Sii_opt | Roser, Morales | ADF; 2017 | Geometry optimization | DFT | TZP | -26.40690239; Eh | |||
 | 23-Apr-2018 | /ADF17_calculations/Opt Siii_freqs | Roser, Morales | ADF; 2017 | Single point Minimum | DFT | TZP | - |