Search
Add filters:
Use filters to refine the search results.
Item hits:
Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
4-Sep-2020 | /ferrocene singl_B3LYP | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1650.628913380; Eh | ||||
1-Feb-2019 | /fe_tacn2 c2_1a_bp_d3_tzvp_opt | Mariusz, Radon | TURBOMOLE; 6.6 | Geometry optimization Minimum | DFT | def2-TZVP | -2067.778703342; Eh | ||||
1-Feb-2019 | /fe_acac2trien c2_6a_bp_d3_tzvp_opt | Mariusz, Radon | - | Geometry optimization Minimum | U-DFT | def2-TZVP | -2260.364393946; Eh | ||||
30-Apr-2021 | /models_type3/species_2b sextet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.13984798; Eh | ||||
30-Apr-2021 | /models_type3/species_2b doublet_sv-p | Mariusz, Radon | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SV DEF2SVP GEN | -5794.14997780; Eh | ||||
4-Sep-2020 | /ferrocene singl_BP86_ethanol | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization | DFT | def2-TZVP | -1651.240383613; Eh | ||||
4-Sep-2020 | /ferrocene singl_TPSS-D3 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | DFT | def2-TZVP | -1651.158387986; Eh | ||||
4-Sep-2020 | /ferrocene tripl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization Minimum | U-DFT | def2-TZVP | -1650.245117758; Eh | ||||
4-Sep-2020 | /cobaltocenium singl_PBE0 | Mariusz, Radon | TURBOMOLE; 7.0.1 | Geometry optimization | DFT | def2-TZVP | -1769.111323142; Eh | ||||
1-Feb-2019 | /fe_tacn2 w6_quint_bp_d3_tzvp_water_opt | Mariusz, Radon | - | Geometry optimization | U-DFT | def2-TZVP | -2526.935819190; Eh |
Results 21-30 of 170 (Search time: 0.001 seconds).
Discover
Subject
Calculation type