Browsing by Subject Porphyrinoids
Showing results 56 to 75 of 195
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-May-2024 | /isolated/fe_oetpp_2meim+ quart | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -4068.149171475; Eh | |||
 | 17-May-2024 | /isolated/fe_oetpp_2meim+ sext | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -4068.121845846; Eh | |||
 | 17-May-2024 | /isolated/fe_tpp quint | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -3174.560682478; Eh | |||
 | 17-May-2024 | /isolated/fe_tpp tripl | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -3174.585599446; Eh | |||
 | 17-May-2024 | /isolated/fe_tpp_2meim2+ doubl | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -3705.128496065; Eh | |||
 | 17-May-2024 | /isolated/fe_tpp_2meim2+ sext | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -3705.088760094; Eh | |||
 | 17-May-2024 | /isolated/fe_tpp_thf2 quint | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -3639.108512791; Eh | |||
 | 17-May-2024 | /isolated/fe_tpp_thf2 singl | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | DFT | def2-TZVP | -3639.123155896; Eh | |||
 | 17-May-2024 | /isolated/fe_tpp_thf2 tripl | Mariusz, Radon | TURBOMOLE; 7.5.1 | Geometry optimization | U-DFT | def2-TZVP | -3639.128123654; Eh | |||
 | 30-Apr-2021 | /models_type0/species_1_and_2b doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2385.55100109; Eh | |||
 | 30-Apr-2021 | /models_type0/species_1_and_2b quartet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2385.56129266; Eh | |||
 | 30-Apr-2021 | /models_type0/species_1_and_2b sextet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2385.54803182; 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_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_type0/species_2a_and_3 sextet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2385.13358013; Eh | |||
 | 30-Apr-2021 | /models_type0/species_A_and_B doublet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2309.05872784; Eh | |||
 | 30-Apr-2021 | /models_type0/species_A_and_B quartet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2309.07739771; Eh | |||
 | 30-Apr-2021 | /models_type0/species_A_and_B sextet_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2TZVP | -2309.06340786; Eh | |||
 | 30-Apr-2021 | /models_type1/ligands H2O_sv-p | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | DEF2TZVP | -76.476387; Eh | |||
 | 30-Apr-2021 | /models_type1/ligands H2O_tzvp | Mariusz, Radon | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | DEF2TZVP | -76.4710155446; Eh |