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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_1 doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2784.81719936; Eh | ||||
30-Apr-2021 | /models_type1/ligands ImH_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -226.329684351; Eh | ||||
30-Apr-2021 | /models_type1/ligands H2O_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -76.4710155446; Eh | ||||
30-Apr-2021 | /models_type2/species_A doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2553.72678669; Eh | ||||
30-Apr-2021 | /models_type0/species_2a_and_3 doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2385.13861230; Eh | ||||
30-Apr-2021 | /models_type2/species_B doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2553.25956631; 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_type2/species_3 quartet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2781.89648804; Eh | ||||
30-Apr-2021 | /models_type1/species_2a sextet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2553.27046605; Eh | ||||
30-Apr-2021 | /models_type1/species_2a quartet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2554.89254622; Eh |
Results 91-100 of 116 (Search time: 0.001 seconds).
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Subject
- 116 Metalloenzymes
- 116 Porphyrinoids
- 116 Reaction mechanisms
- 116 Spin crossover
- 116 Tautomerism
Program name
- 116 Gaussian