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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_type3/species_Y singlet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2SV DEF2SVP GEN | -5694.83599546; Eh | |||
 | 30-Apr-2021 | /models_type3/species_X singlet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2SV DEF2SVP GEN | -5695.31557436; 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/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/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/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_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/species_Y singlet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -2684.85538692; 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/H2O_w2 H2O_w2_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -229.424264210; Eh |
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