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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Jan-2021 | /W5-Substrate-Assisted-Mech W5O23-2NPP-H2O-Int | Sanchez-Gonzalez, Angel | ADF; 2018 | Transition state | BP86 | TZP | -16.34180038; Eh | |||
 | 13-Jan-2021 | /W5-Substrate-Assisted-Mech W5O23-2NPP-TS-H2O | Sanchez-Gonzalez, Angel | ADF; 2018 | Transition state | BP86 | TZP | -16.32682104; 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/W2-1wat 1H2O+W2O8H4-pNPP-Products | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.37976693; Eh | |||
 | 13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-0wat W2O8H4-pNPP-TransitionState | Sanchez-Gonzalez, Angel | ADF; 2019 | Transition state | BP86 | TZP | -8.82222624; Eh | |||
 | 13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-3wat 3H2O+W2O8H4-pNPP-Products | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -10.45792585; Eh |
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