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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_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 | ||||
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_type2/species_B sextet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | GEN | -2553.25843436; Eh | ||||
30-Apr-2021 | /models_type2/species_X singlet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2SV DEF2SVP GEN | -2683.54068937; 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 | ||||
30-Apr-2021 | /models_type2/species_3 doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2781.91151773; Eh | ||||
30-Apr-2021 | /models_type1/species_2a doublet_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -2553.27925697; Eh |
Results 101-110 of 121 (Search time: 0.0 seconds).
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Subject
- 121 Metalloenzymes
- 121 Porphyrinoids
- 121 Reaction mechanisms
- 121 Spin crossover
- 121 Tautomerism
Program name
- 121 Gaussian
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