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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Jan-2021 | W1 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | W10 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 9-Jan-2021 | W11 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 17-Apr-2023 | W12-1a-m11ext | Ohanessian, Gilles | Gaussian; 09; AS64L-G09RevD.01 | Single point Structure | RM11 | AUG-CC-PVTZ | -1616.785988; Eh | |||
 | 17-Apr-2023 | W12-1a-m11freq | Ohanessian, Gilles | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM11 | 6-311++G(D,P) | -1616.59716653; Eh | |||
 | 17-Apr-2023 | W12-1b-m11ext | Ohanessian, Gilles | Gaussian; 09; AS64L-G09RevD.01 | Single point Structure | RM11 | AUG-CC-PVTZ | -1616.7859833; Eh | |||
 | 17-Apr-2023 | W12-1b-m11freq | Ohanessian, Gilles | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM11 | 6-311++G(D,P) | -1616.59716460; Eh | |||
 | 17-Apr-2023 | W12-1c-m11freq | Ohanessian, Gilles | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM11 | 6-311++G(D,P) | -1616.59701743; Eh | |||
 | 17-Apr-2023 | W12-1c-m1ext | Ohanessian, Gilles | Gaussian; 09; AS64L-G09RevD.01 | Single point Structure | RM11 | AUG-CC-PVTZ | -1616.7852914; Eh | |||
 | 17-Apr-2023 | W12-1d-m11ext | Ohanessian, Gilles | Gaussian; 09; AS64L-G09RevD.01 | Single point Structure | RM11 | AUG-CC-PVTZ | -1616.7839386; Eh | |||
 | 17-Apr-2023 | W12-2-m11ext | Ohanessian, Gilles | Gaussian; 09; AS64L-G09RevD.01 | Single point Structure | RM11 | AUG-CC-PVTZ | -1616.7821137; Eh | |||
 | 17-Apr-2023 | W12-2-m11freq | Ohanessian, Gilles | Gaussian; 09; AS64L-G09RevD.01 | Geometry optimization Minimum | RM11 | 6-311++G(D,P) | -1616.59361912; Eh | |||
 | 9-Jan-2021 | W2 | Kojasoy, Volga | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GENECP | - | |||
 | 13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-products | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -8.83897224; Eh | |||
 | 13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-Reactants | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -8.86358257; Eh | |||
 | 13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-TransitionState | Sanchez-Gonzalez, Angel | ADF; 2019 | Transition state | BP86 | TZP | -8.82222624; Eh | |||
 | 13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-1wat 1H20+W2O8H4-pNPP-React | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.40113746; Eh | |||
 | 13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-1wat 1H2O+W2O8H4-pNPP-Products | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.37976693; Eh | |||
 | 13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-1wat 1H2O+W2O8H4-pNPP-TransitionState | Sanchez-Gonzalez, Angel | ADF; 2019 | Transition state | BP86 | TZP | -9.36801405; Eh | |||
 | 13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-2wat 2H2O+W2O8H4-pNPP-Products | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.91864576; Eh |