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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
23-Jul-2021 | FL-OH | EspiƱeira, Paula | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | ||||
23-Jul-2021 | FL_dianion | EspiƱeira, Paula | ADF; 2016 | Geometry optimization | PBE | TZ2P | - | ||||
26-Apr-2017 | flouride | Kuniyil, Rositha | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31+g(d) | -99.9474079937; Eh | ||||
17-Jul-2019 | Fluorobenzene | Mateo, Ana | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -331.465126634; Eh | ||||
18-Feb-2021 | /Formamide Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.526100616; Eh | ||||
18-Feb-2021 | /Formamide CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.565452951; Eh | ||||
18-Feb-2021 | /Formamide Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.129742135; Eh | ||||
18-Feb-2021 | /Formamide Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.257332869; Eh | ||||
18-Feb-2021 | /Formamide Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.495534007; Eh | ||||
18-Feb-2021 | /Formamide Reactive_Complex | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.397903651; Eh | ||||
18-Feb-2021 | /Formamide tBuOH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -233.677813732; Eh | ||||
18-Feb-2021 | /Formamide TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.507626016; Eh | ||||
18-Feb-2021 | /Formamide TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.356984977; Eh | ||||
18-Feb-2021 | /Formamide TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.491310617; Eh | ||||
27-Mar-2017 | formate_raman | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | TZP | - | ||||
18-Feb-2021 | /FormicAcid Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.526932312; Eh | ||||
18-Feb-2021 | /FormicAcid CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.562965892; Eh | ||||
18-Feb-2021 | /FormicAcid Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.128740850; Eh | ||||
18-Feb-2021 | /FormicAcid Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.259149306; Eh | ||||
18-Feb-2021 | /FormicAcid Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.496902557; Eh |