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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_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 | ||||
30-Apr-2021 | /models_type2/ligands_diss/ImH_w ImH_w_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -302.809239064; Eh | ||||
30-Apr-2021 | /models_type2/ligands_pKa/H2O_w3 H2O_w3_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -305.909900041; Eh | ||||
30-Apr-2021 | /models_type2/ligands_pKa/Im-_w2 Im-_w2_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -378.813261763; Eh | ||||
30-Apr-2021 | /models_type2/ligands_pKa/ImH_w2 ImH_w2_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -379.292509035; 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/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/species_1 doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | GEN | -2782.85242439; Eh | ||||
30-Apr-2021 | /models_type2/species_1 doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2784.81719936; Eh | ||||
30-Apr-2021 | /models_type2/species_1 quartet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2782.84952390; Eh |