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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
| 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-0wat H20+Mo-0W-Reactants | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -8.69676161; Eh | | | |
| 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-0wat H20+Mo-0W-TS | Sanchez-Gonzalez, Angel | ADF; 2018 | Transition state | BP86 | TZP | -8.66496900; Eh | | | |
| 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-0wat H2O+Mo-0W-Products | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -8.70022487; Eh | | | |
| 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+MO-1W-Products | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -9.24001949; Eh | | | |
| 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+Mo-1W-Reactants | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -9.23485240; Eh | | | |
| 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-1wat H2O+Mo-1W-TS | Sanchez-Gonzalez, Angel | ADF; 2018 | Transition state | BP86 | TZP | -9.20991943; Eh | | | |
| 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-2wat H20+Mo-2w-TS | Sanchez-Gonzalez, Angel | ADF; 2018 | Transition state | BP86 | TZP | -9.74952289; Eh | | | |
| 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2w-Products | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -9.78666239; Eh | | | |
| 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-2wat H2O+Mo-2W-Reactatns | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -9.77545246; Eh | | | |
| 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-3wat H2O+Mo-3w-Products | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -10.31937623; 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/Mo2-3wat H2O+Mo-3w-TS | Sanchez-Gonzalez, Angel | ADF; 2018 | Transition state | BP86 | TZP | -10.29047620; Eh | | | |
| 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-4wat H2O+Mo-4w-Products | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -10.86833167; 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/Mo2-4wat H2O+Mo-4W-TS | Sanchez-Gonzalez, Angel | ADF; 2018 | Transition state | BP86 | TZP | -10.83984092; 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 | /Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-Reactants | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -10.87829570; Eh | | | |
| 13-Jan-2021 | /Mo2-Substrate-Assited-Mech/Mo2-Isomer-4wat H2O+MoIsomer-4W-TS | Sanchez-Gonzalez, Angel | ADF; 2019 | Transition state | BP86 | TZP | -10.86188989; Eh | | | |
| 13-Jan-2021 | /Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-INT | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -18.13952153; Eh | | | |
| 13-Jan-2021 | /Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-Products | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -18.20140146; Eh | | | |