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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 | /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 | /No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-Reac-altConform | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -5.30045109; Eh | ||||
13-Jan-2021 | /No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules P-NphenPhos-reac | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -5.30301019; Eh | ||||
13-Jan-2021 | /No-Catalysis-Substrate-Assisted-Mech/0_water_extra_molecules p-NphenPhos-Prod | Sanchez-Gonzalez, Angel | ADF; 2018 | Geometry optimization | BP86 | TZP | -5.30081018; Eh | ||||
13-Jan-2021 | /Mo5-2pNPP-Substrate-Assisted-Mech Mo5O15-2NPP-H20-PROD | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -16.04730087; 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 | ||||
13-Jan-2021 | /Mo5-2pNPP-Substrate-Assisted-Mech 4wat-Mo5-2NPP-INT | Sanchez-Gonzalez, Angel | ADF; 2019 | Geometry optimization | BP86 | TZP | -18.13952153; Eh |
Results 1-10 of 46 (Search time: 0.001 seconds).