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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 30-Apr-2021 | /models_type2/ligands_pKa/OH-_w3 OH-_w3_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -305.430903103; Eh | |||
 | 30-Apr-2021 | /models_type2/ligands_diss/H2O_w2 H2O_w2_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP | -229.4404829; Eh | |||
 | 30-Apr-2021 | /models_type2/ligands_pKa/OH-_w3 OH-_w3_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP | -305.4468497; Eh | |||
 | 30-Apr-2021 | /models_type2/species_X singlet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -2685.32436131; Eh | |||
 | 30-Apr-2021 | /models_type1/species_Y singl_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -2608.37019196; Eh | |||
 | 30-Apr-2021 | /models_type1/ligands H2O_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP | -76.476387; Eh | |||
 | 30-Apr-2021 | /models_type1/ligands ImH_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP | -226.3332136; Eh | |||
 | 30-Apr-2021 | /models_type1/ligands OH-_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -75.9477195884; Eh | |||
 | 30-Apr-2021 | /models_type1/species_X singlet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -2608.84283417; Eh | |||
 | 30-Apr-2021 | /models_type1/ligands Im-_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -225.839469380; Eh |
Results 11-20 of 24 (Search time: 0.0 seconds).