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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/species_3 sextet_tzvp | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2783.87302331; Eh | ||||
30-Apr-2021 | /models_type2/species_1 doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | GEN | -2782.85242439; Eh | ||||
30-Apr-2021 | /models_type1/species_3 doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2552.79665450; Eh | ||||
30-Apr-2021 | /models_type0/species_1_and_2b doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2385.55100109; Eh | ||||
30-Apr-2021 | /models_type1/species_1 quartet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2553.74172580; Eh | ||||
30-Apr-2021 | /models_type2/species_1 sextet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2784.80852703; Eh | ||||
30-Apr-2021 | /models_type2/species_B doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2554.89377685; Eh | ||||
30-Apr-2021 | /models_type1/species_B doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2478.40971806; 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_type2/species_3 doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2783.88742046; Eh |
Results 51-60 of 116 (Search time: 0.0 seconds).