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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2020 | Mo_6OH_watercluster | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
24-Jul-2020 | Mo_2OH_2H2O_watercluster | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
22-Jul-2018 | /ExcitedState/FrankCondon FrankCondon | Petrus, Enric | ADF; 2016 | Single point | DFT | TZP | - | ||||
4-Mar-2020 | /TD_DFT/monomer_2pyr monomer_2pyr | Petrus, Enric | ADF; 2019 | Single point | SAOP | TZP | - | ||||
4-Mar-2020 | /TD_DFT/dimer_4pyr dimer_4pyr | Petrus, Enric | ADF; 2019 | Single point | SAOP | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/3_u2o4_4py 3_u2o4_4py | Petrus, Enric | ADF; 2016 | Single point | PBE | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/cp_h2/triplet triplet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - | ||||
4-Mar-2020 | /TD_DFT/peroxo peroxo | Petrus, Enric | ADF; 2019 | Single point | SAOP | TZP | - | ||||
4-Mar-2020 | /TD_DFT/dimer_2pyr dimer_2pyr | Petrus, Enric | ADF; 2019 | Single point | SAOP | TZP | - | ||||
4-Mar-2020 | /singlet_triplet_mechanism/cp_h2/singlet singlet | Petrus, Enric | ADF; 2019 | Single point | PBE | TZP | - |
Results 1-10 of 117 (Search time: 0.001 seconds).