Browsing by Subject Porphyrinoids
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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_type1/species_3 quartet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2554.40581517; Eh | ||||
30-Apr-2021 | /models_type1/species_3 sextet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2552.78279626; Eh | ||||
30-Apr-2021 | /models_type1/species_3 sextet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2554.40825523; Eh | ||||
30-Apr-2021 | /models_type1/species_A doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2477.36048629; Eh | ||||
30-Apr-2021 | /models_type1/species_A doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2478.87515829; Eh | ||||
30-Apr-2021 | /models_type1/species_A quartet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2477.37222895; Eh | ||||
30-Apr-2021 | /models_type1/species_A quartet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2478.88725055; Eh | ||||
30-Apr-2021 | /models_type1/species_A sextet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2477.36157949; Eh | ||||
30-Apr-2021 | /models_type1/species_A sextet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2478.87665012; Eh | ||||
30-Apr-2021 | /models_type1/species_B doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2476.89541082; 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/species_B quartet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2476.89845432; Eh | ||||
30-Apr-2021 | /models_type1/species_B quartet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2478.41387245; Eh | ||||
30-Apr-2021 | /models_type1/species_B sextet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2476.89428966; Eh | ||||
30-Apr-2021 | /models_type1/species_B sextet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2478.40922046; 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/species_Y singl_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -2608.37019196; 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_diss/H2O_w2 H2O_w2_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -229.424264210; Eh | ||||
30-Apr-2021 | /models_type2/ligands_diss/Im-_w Im-_w_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -302.326651180; Eh |