Browsing by Subject Metalloenzymes
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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_A doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2553.72678669; Eh | ||||
30-Apr-2021 | /models_type2/species_A doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2555.35731484; Eh | ||||
30-Apr-2021 | /models_type2/species_A quartet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2553.73680431; Eh | ||||
30-Apr-2021 | /models_type2/species_A quartet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2555.36797870; Eh | ||||
30-Apr-2021 | /models_type2/species_A sextet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2553.72727114; Eh | ||||
30-Apr-2021 | /models_type2/species_A sextet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2555.35845837; Eh | ||||
30-Apr-2021 | /models_type2/species_B doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2553.25956631; 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_type2/species_B quartet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2553.26442104; Eh | ||||
30-Apr-2021 | /models_type2/species_B quartet_tzvp | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2554.89892432; Eh | ||||
30-Apr-2021 | /models_type2/species_B sextet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | GEN | -2553.25843436; Eh | ||||
30-Apr-2021 | /models_type2/species_B sextet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2554.89356759; Eh | ||||
30-Apr-2021 | /models_type2/species_X singlet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2SV DEF2SVP GEN | -2683.54068937; 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_type2/species_Y singlet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2SV DEF2SVP GEN | -2683.06770576; Eh | ||||
30-Apr-2021 | /models_type2/species_Y singlet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -2684.85538692; Eh | ||||
30-Apr-2021 | /models_type3/species_1 doublet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.62867612; Eh | ||||
30-Apr-2021 | /models_type3/species_1 quartet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.62799193; Eh | ||||
30-Apr-2021 | /models_type3/species_1 sextet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.62072102; Eh | ||||
30-Apr-2021 | /models_type3/species_2a doublet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.16173200; Eh |