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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_3 quartet_tzvp | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2783.87448933; Eh | ||||
30-Apr-2021 | /models_type1/species_2b quartet_tzvp | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2554.89224616; 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_1 quartet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2555.36764882; 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/ligands Im-_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -225.839469380; 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_type0/species_2a_and_3 quartet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2385.12866727; 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_1 doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2553.73886309; Eh |
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- 116 Tautomerism