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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Jan-2021 | /POMs Mo2O8H4 | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -3.35445721; Eh | |||
 | 13-Jan-2021 | /W2-Substrate-Assisted-Mech/W2-4wat 4H2O+W2O8H4-pNPP-TransitionState | Sanchez-Gonzalez, Angel | ADF; 2019 | Transition state | BP86 | TZP | -10.99910219; Eh | |||
 | 13-Jan-2021 | /Mo5-2pNPP-Substrate-Assisted-Mech FFM_NPPhydr_Mo5_Int1 | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -16.04233683; Eh | |||
 | 13-Jan-2021 | /POMs Mo5O15 | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -5.82355591; Eh | |||
 | 13-Jan-2021 | /POMs Mo3O8 | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -2.70724168; Eh | |||
 | 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-Reactants | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -10.31394887; Eh | |||
 | 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4W-Reactants | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -10.86046639; Eh | |||
 | 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-Products | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -10.89016298; Eh | |||
 | 13-Jan-2021 | /W5-Substrate-Assisted-Mech W5O23-2NPP-H2O-Reactants | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -16.39429218; Eh | |||
 | 13-Jan-2021 | /W5-Substrate-Assisted-Mech W5O23-2NPP-TS-H2O | Sanchez-Gonzalez, Angel | ADF; 2018 | Transition state | BP86 | TZP | -16.32682104; Eh |
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