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_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 | ||||
30-Apr-2021 | /models_type3/species_2a quartet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.15355511; Eh | ||||
30-Apr-2021 | /models_type3/species_2a sextet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.15108366; Eh | ||||
30-Apr-2021 | /models_type3/species_2b doublet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.14997780; Eh | ||||
30-Apr-2021 | /models_type3/species_2b quartet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.14431289; Eh | ||||
30-Apr-2021 | /models_type3/species_2b sextet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.13984798; Eh | ||||
30-Apr-2021 | /models_type3/species_3 doublet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5793.67875356; Eh | ||||
30-Apr-2021 | /models_type3/species_3 quartet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5793.66572956; Eh | ||||
30-Apr-2021 | /models_type3/species_3 sextet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5793.66486108; Eh | ||||
30-Apr-2021 | /models_type3/species_A doubl_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | - | ||||
30-Apr-2021 | /models_type3/species_A quart_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | - | ||||
30-Apr-2021 | /models_type3/species_A sextet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5565.50491739; Eh | ||||
30-Apr-2021 | /models_type3/species_B doublet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5565.02926996; Eh | ||||
30-Apr-2021 | /models_type3/species_B quartet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5565.03502457; Eh | ||||
30-Apr-2021 | /models_type3/species_B sextet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5565.02941001; Eh |